Asian Journal of Chemistry, a Multidisciplinary Chemistry Journal is a Peer Reviewed International Journal publishes from India. ISSN: 0975-427X (Online) |ISSN: 0970-7077 (Print) |CODEN: AJCHEW Prof. (Dr.) R. K. AGARWAL Editor-in-Chief Dr. HIMANSHU AGARWAL Executive Editor Prof. Neeraj Kumar Fuloria Associate Editor
Structural, Optical, Photocatalytic and Antibacterial Properties of Hydrothermally Synthesised CuO–WO3 Heterojunction Nanocomposite
Nanostructured pure CuO and CuO-WO3 heterojunction composites were synthesised using a hydrothermal technique. The materials were analysed by XRD, SEM, TEM, AFM, EDX and FTIR to determine their physico-chemical properties. Monoclinic crystal structure and heterojunction composite that developed between the synthesised CuO and WO3 are indicated. The photocatalytic activity was investigated via the degradation of methylene blue under visible light, where the CuO–WO3 nanocomposite exhibited higher photocatalytic activity compared to the unmodified nanostructured CuO. The enhanced photocatalytic activity of the composite material is attributed to the suppressed recombination of photogenerated electron–hole pairs under visible-light irradiation and the increased generation of reactive oxygen species (ROS) facilitated by the presence of WO3. The antibacterial performance of the prepared materials was evaluated against Gram-positive and Gram-negative bacteria. In comparison to unmodified CuO, the CuO–WO3 nanocomposite demonstrated superior antibacterial activity due to better surface deposition and ROS-mediated bacterial cell membrane destruction, which was attributed to the interaction of the generated ROS with the cell membranes of bacteria. The enhanced performance is attributed to improved interfacial charge transfer, heterojunction-induced carrier separation and increased surface-active sites. The CuO–WO3 system demonstrates the significance of interfacial engineering and phase coupling in tailoring functional properties. These findings highlight the potential of such oxide-based composites as multifunctional agents for advanced environmental and antimicrobial applications.
Copyright (c) 2026 Rajendra Prasad Jakkula, Domala Suresh, Srinivasa Rao Konda, Ramyashree Raghavapuram https://creativecommons.org/licenses/by/4.0
Isolation, Characterisation and in silico Studies of Bioactive Terpenoid and Flavonoid from the Seeds of Mucuna pruriens
In this work, new bioactive terpenoids (1-2) and flavonoid (3) have been isolated from the chloroform extract of the seeds of Mucuna pruriens. The structures of the isolated compounds were established by spectroscopic analysis. In vitro antibacterial and antifungal activities of these compounds have been studied. Compound 2 showed the highest inhibition value (16.0 ± 0.5 mm) against S. aureus and (19.3 ± 0.6 mm) against B. subtilis. Compound 2 also exhibited significant antifungal activities with inhibition value (16.0 ± 0.6) mm and (6.0 ± 1.0) mm against T. harzianum and A. niger, respectively. Molecular docking studies and ADME prediction of the compounds were performed. Compound 2 showed good binding affinity ranging between -7.5 to -7.6 kcal/mol with targeted receptors.
Copyright (c) 2026 Ranajit Kumar Sutradhar, Pair Ahmed, Md. Sakhaoyat Hossain, Md. Nazrul Islam, Md. Emdad Hossain https://creativecommons.org/licenses/by/4.0
Phytochemical Screening and FTIR Characterisation of Ultrasonic Assisted Methanolic Extract of Chlorococcum humicola: Evaluation of its Antioxidant and Anti-inflammatory Activities
This study investigates the phytochemical composition and evaluates the antioxidant and anti-inflammatory potential of an ultrasonic-assisted methanolic extract (UAME) obtained from the double mutant Chlorococcum humicola MCH4 cultivated in ultrasonically pretreated municipal wastewater (UPMWW). Qualitative phytochemical screening revealed a broader spectrum of bioactive compounds in the mutant strain compared with the wild strain C. humicola KMS2, in which glycosides, tannins and phytosterols were absent. Quantitative analysis showed high total phenolic content (59.47 ± 0.09 mg GAE/g DW), total flavonoid content (62.47 ± 0.12 mg QE/g DW) and total carotenoids (4.11 mg/g), confirming the enriched phytochemical profile of C. humicola MCH4. Based on these results, the UAME of the mutant strain was selected for further biological evaluation. The extract exhibited notable radical-scavenging activity in DPPH and ABTS assays with IC50 values of approximately 50 µg/mL. In vitro anti-inflammatory assays demonstrated concentration-dependent inhibition of albumin denaturation (IC50 ≈ 59.4 µg/mL), proteinase activity (IC50 ≈ 57.0 µg/mL) and lipoxygenase activity (IC50 ≈ 55.2 µg/mL), indicating promising preliminary activity. FTIR analysis confirmed the presence of hydroxyl, carbonyl and aliphatic functional groups associated with phenolics, proteins, lipids, carotenoids and carbohydrates. The results indicate that the double mutant C. humicola MCH4 cultivated in UPMWW serves as a sustainable and promising source of bioactive compounds with potential applications in pharmaceutical, nutraceutical and cosmeceutical fields.
Copyright (c) 2026 E. Vanitha, K. Dhandayuthapani https://creativecommons.org/licenses/by/4.0
Phytochemical and Trace Metal Analysis of Agave Leaves Used in Cosmetics from KwaZulu-Natal, South Africa
The global preference for natural, bioactive cosmetics has increased interest in plant-based ingredients rich in phytochemicals and essential trace minerals. This study examined the phytochemical composition and trace metal content of Agave angustifolia (AA) and Agave sisalana (AS) leaves from KwaZulu-Natal, South Africa, to evaluate their potential as raw materials for cosmetics. Methanolic leaf extracts were analysed both qualitatively and quantitatively for phytochemical components using UV-visible spectrophotometry, while functional groups were characterised by Fourier-transform infrared spectroscopy (Agilent Cary 630 FTIR). Trace metal levels were measured with inductively coupled plasma mass spectrometry (Perkin-Elmer NexION® 350 X ICP-MS). Qualitative screening confirmed the presence of key phytochemical classes, including flavonoids, saponins, tannins and phenolic compounds. Quantitative tests showed high levels of phenolics (AA: 771 ppm; AS: 691 ppm), flavonoids (AA: 1280 ppm; AS: 1895 ppm) and tannins (AA: 1378 ppm; AS: 1963 ppm), indicating strong antioxidant potential. Low ascorbic acid levels (0.09-0.13 ppm) suggest limited vitamin C contribution. The high phenolic and flavonoid contents imply the extracts possess significant antioxidant, anti-inflammatory and antimicrobial properties, making them suitable for formulations targeting photoageing, irritation and acne-prone skin. ICP-MS analysis identified eleven trace elements (As, Cd, Co, Cr, Cu, Mo, Ni, Pb, Sb, Se, Zn), including essential micronutrients (Zn, Cu and Se), which support collagen synthesis, wound healing and antioxidant defence. The analysis also identified skin sensitizers such as Co and Cr, along with toxic elements like Cd and As, though their levels remained within regulatory limits. However, Pb and Ni were found to slightly exceed the permissible limits set by the European Union and Health Canada. These findings highlight the phytochemical richness and mineral diversity of A. angustifolia and A. sisalana, supporting their potential as multifunctional bioactive ingredients in natural cosmetic formulations, provided they are carefully sourced and refined under safety standards.
Copyright (c) 2026 Matthew C. Achilonu, Ntombikayise G. Mkhize, S’busiso M. Nkosi, Xolile V. Ngubane https://creativecommons.org/licenses/by/4.0
Multifunctional Sr-doped Co–Mn Spinel Nanochromites for Antimicrobial and DNA Interaction Applications
A series of Co0.25Sr0.50MnxCr2-xO4 nanochromite samples, where x ranges from 0.05, 0.15, 0.25, were prepared by the citrate gel-auto combustion technique. The structural, optical and biological activities of the prepared samples were investigated. A single-phase cubic spinel structure was confirmed by XRD with Fd3m space group. The crystalline size was found to be in the range of 5.80 to 19.86 nm, calculated using Scherrer formula. FESEM images revealed a spherical and agglomerated structure and the presence of Mn, Co, Sr, Cr and O was confirmed by the EDS spectrum. The presence of M–O bond linkage in tetrahedral and octahedral bands was in the FTIR spectrum. The band gap energy of the samples ranged from 1.93 eV and 1.52 eV calculated using Tauc plots. The biological studies were investigated through antibacterial and antifungal activity using the pour plate method. The synthesized nanospinels exhibited significant antifungal activity against Candida and Aspergillus, with clear zones of inhibition (~12 mm) and low MIC values (as low as 25 µL), demonstrating strong dose-dependent efficacy. Furthermore, the prepared nanochromites exhibited partial ctDNA cleavage and moderate DNA binding affinity (Kb ~104 M–1), indicating weak-to-moderate groove/electrostatic interactions. While antibacterial activity was minimal, the materials demonstrated pronounced antifungal efficacy against Candida and Aspergillus, with ~12 mm inhibition zones and low MIC values (> 25 µL), confirming composition-dependent and dose-responsive antifungal performance.
Copyright (c) 2026 R. Venkatesh Nayak, G. Vijaya Charan https://creativecommons.org/licenses/by/4.0
Preparation and Electrochemical Performance of Fe3O4:Gd@NaYF4 Core-Shell Nanoparticles for Supercapacitor Applications
Fe3O4:Gd@NaYF4 core-shell nanoparticles were successfully synthesized using a facile hydrothermal method. The structural analysis confirmed a cubic crystal structure for the prepared core-shell nanoparticles, with an average crystallite size of 52 nm. FESEM and HRTEM studies revealed that the Fe3O4:Gd@NaYF4 product consists of spherical nanoparticles with a core-shell architecture, which was corroborated by EDS mapping showing the distribution of Gd, Na, Y and F elements within the samples. XPS analysis further confirmed the surface composition and determined the valence states of the constituent elements, consistent with the NaYF4 shell. Optical studies revealed indirect bandgap values of 3.60 eV for Fe3O4:Gd and 3.25 eV for the Fe3O4:Gd@NaYF4 core-shell nanoparticles, respectively. The Fe3O4:Gd@NaYF4 electrode exhibited pronounced pseudocapacitive behaviour in CV studies, delivering a substantial specific capacitance of 612 F g–1 at a current density of 1 A g–1. This synergistic combination of pseudocapacitance and high conductivity results in better electrochemical performance, highlighting the strong potential of material for high-performance energy storage devices.
Copyright (c) 2026 J. Ragavidurga, T. Sumathi https://creativecommons.org/licenses/by/4.0
Indoor Air Pollution by PM2.5 and PM10 and their Potential Health Burden in Low, Middle and High-Income Residential Areas of Enugu Metropolis, Enugu State, Nigeria
Household sources of air pollution play a major role in determining the overall quality of life. Air pollution has been reported to greatly affect public health and contributes significantly to respiratory and cardiovascular disease prevalence. In this study, the concentration values of indoor PM2.5 and PM10 were measured in different residential areas (Independence layout, New Haven layout and Ogui New layout) of Enugu Metropolis covering dry and wet seasons using Bosean K-600M portable multi-gas detector. The health burden across the three residential areas was determined using AirQ+ modeling software. In comparison with the middle- and low-income areas, the higher-income residential area (Independence layout) did not have significantly lower levels of PM2.5 in the dry season but did in the wet season. About 10 people are likely to suffer chronic obstructive pulmonary disease (COPD) in Independence layout whereas for the middle- and low-income areas (New Haven and Ogui New layout) about 15 people will suffer COPD. Furthermore, 5 and 16 people are likely to suffer from ischemic heart disease (IHD) and acute lower respiratory infections (ALRI) respectively in Independence layout whereas for Ogui New layout and New Haven, 6 and 20 people will suffer IHD and ALRI, respectively. These numbers are worrisome and justify the urgent formulation and implementation of measures by the government to reduce airborne particulate matter in the study area.
Copyright (c) 2026 Antonia Nneka Nebo, Uzochukwu Cornelius Ugochukwu, Emeka Bright Ogbuene https://creativecommons.org/licenses/by/4.0
Exploration of Nutritional and Bioactive Potential from Aromatic Herbal Plants of Gilgit-Baltistan: A Pathway to Functional Food Development
This study explored the phenolic, flavonoid, tannin, ascorbic acid and mineral contents, as well as the antioxidant and antimicrobial activities of methanolic and hot water extracts of six aromatic herbal plants viz. Hippophae rhamnoides L., Thymus serpyllum, Taraxacum officinale, Mentha arvensis L., Rosa rugosa and Prunus persica, from Gilgit-Baltistan, Pakistan. Phytochemical screening revealed the presence of bioactive compounds in the studied plants, including proteins, phenols, tannins, flavonoids, saponins, oils and resins. The methanolic extracts showed higher values for all parameters compared to hot water extracts. Furthermore, T. serpyllum had the highest total phenolic content (18.769 mg GAE/g), flavonoid content (2.445 mg QE/g), antioxidant activity (91.72%) and significant antibacterial effects, surpassing the green tea sample (12.901 mg GAE/g). In contrast, the H. rhamnoides L., leaves exhibited the highest tannin content (195.744 mg GAE/g) and significant levels of Ca (19.64 mg/kg), Zn (10.43 mg/kg), Mg (12.73 mg/kg) and P (27.71 mg/kg), whereas T. officinale leaves had the highest vitamin C content (278.59 mg/100 g). Overall, the nutritional and bioactive properties of the studied plants were comparable to the green tea sample, highlighting their potential as nutraceuticals and their suitability for functional tea preparation and traditional therapeutic applications.
Copyright (c) 2026 A. Shamsher, M. Hasnain, L. Douglas, H. Ishtiaq Hussain, H. Shabbir, A. Sultan https://creativecommons.org/licenses/by/4.0
Polymer Immobilised Mn(II) Complex as Efficient Catalyst for High-Value Fuel Production from Hydrodeoxygenation of Bisphenol A
A polymer-supported manganese(II) complex, PS-[Mn(L-H)(Cl)2], along with its unsupported analogue [Mn(L-H2)2(Cl)2], was synthesised and systematically characterised using elemental analysis, FT-IR, UV-Vis diffuse reflectance spectroscopy, EDAX, magnetic susceptibility measurements and thermogravimetric analysis. Spectroscopic and magnetic data indicated a tetrahedral geometry for the polymer-supported complex and an octahedral environment for the unsupported analogue, with the ligand coordinating in a bidentate chelating mode. The catalytic performance of both complexes was evaluated in the selective hydrodeoxygenation of substituted phenols, with 4,4'-(propane-2,2-diyl)diphenol (BPA) employed as a model substrate. Reaction parameters such as solvent, temperature, catalyst loading, hydrogen pressure, reaction time and substrate concentration were systematically optimised. The polymer-supported catalyst exhibited superior activity, achieving up to 99% BPA conversion with high selectivity toward propane-2,2-diyldicyclohexane under mild conditions, while the unsupported complex showed lower activity and poor recyclability. The enhanced catalytic performance is attributed to effective metal immobilisation, improved accessibility of active sites and the heterogeneous nature of the supported system. Catalyst reusability studies confirmed stable performance over multiple cycles with negligible manganese leaching, supported by ICP-OES analysis and hot filtration tests. A plausible reaction pathway for BPA hydrodeoxygenation was proposed based on control experiments and product distribution.
Copyright (c) 2026 Priya Vimal, V. Gayathri https://creativecommons.org/licenses/by/4.0
Effect of Green Silver Nanoparticle Synthesised by W. coagulans on Carbapenamse Resistant Gene Down Regulation Antibacterial Efficacy
The present study investigates the phytochemical profile, phylogenetic relationships and antibacterial activity of Withania coagulans, along with the green synthesis of silver nanoparticles (AgNPs) and their effects on cytotoxicity and the downregulation of pathogenicity-related genes. Phytochemicals were extracted using Soxhlet extraction and AgNPs were synthesized via a one-step green synthesis approach. The synthesized nanoparticles were characterized using UV-Visible, FTIR and TEM techniques. The antibacterial efficacy of AgNPs against imipenem-resistant pathogens was evaluated, followed by cytotoxicity assessment. The results revealed that methanolic and chloroform extracts were rich in bioactive phytochemicals, which likely contributed to the enhanced antibacterial activity and biocompatibility of the synthesized AgNPs. These extracts also showed notable antibacterial activity at 100 µg/mL, producing inhibition zones of 13-22 mm especially against Klebsiella pneumoniae and Streptococcus pneumoniae. UV-Visible spectrophotometry confirmed characteristic peak at 210-230 nm attributed by phytochemical reducing agents. Size of AgNP were 20 to 95 nm and spherical in nature. The biosynthesised AgNPs demonstrated strong antibacterial effects, with inhibition zones of 17-21 mm across all tested clinical isolates. The qPCR analysis further showed substantial down-regulation (70-95%) of resistance associated genes, with fold-change values ranging from 0.045 to 0.51, indicating potent transcriptional suppression. Cytotoxicity assessment on A549 cells showed mild toxicity, maintaining high viability (91.8-95%) up to 100 µg/mL with preserved cell morphology confirming the biocompatibility of the nanoparticles. The findings establish W. coagulans as a genetically authenticated and phytochemically rich source for biosynthesised AgNPs with significant antibacterial and gene inhibitory activities and limited cytotoxicity, supporting its potential for biomedical applications.
Copyright (c) 2026 J. Ishwarya, D. Sangeetha https://creativecommons.org/licenses/by/4.0
Evaluation of Antioxidant Activities of Novel Tetralone-Derived Triazoles Derivatives: Synthesis and in silico Studies
In present study, twelve novel tetralone-linked triazole derivatives (6a-l) were synthesised and structurally characterised using 1H NMR, 13C NMR and mass spectrometric techniques. The antioxidant potential of the synthesised compounds was evaluated through 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging and lipid peroxidation (LPO) inhibition assays. Among the tested derivatives, compounds 6e, 6h, 6d and 6i consistently exhibited the strongest antioxidant activities. In the DPPH assay, compound 6e demonstrated the highest radical-scavenging capacity with 79.9% inhibition at 120 µM, followed by 6h (64.3%), 6d (56.18%) and 6i (51.8%), reflecting a clear dose-dependent response. These findings were further supported by the LPO assay, where the same four derivatives showed significant protection against oxidative damage to lipid membranes. At 120 µM, compound 6e displayed the most potent activity with showing 79.9% inhibition, while 6h, 6d and 6i exhibited 64.3%, 60.1% and 52.12% inhibition, respectively. The corresponding IC50 values (24-30 µM) further confirmed their strong ability to suppress the chain-propagation phase of lipid peroxidation. Moreover, the molecular docking studies were performed to investigate the interactions of the synthesised derivatives with the oxidoreductase protein (PDB ID: 3NM8) and their pharmacokinetic profiles were predicted using in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis.
Copyright (c) 2026 Pushpalatha Vodgalayya, A.D. Sathisha, B.B. Prabhudeva, H.R. Shashank Gowda, S. Nydile, K.M. Anil Kumar, Y.B. Basavaraju https://creativecommons.org/licenses/by/4.0
Synthesis, Characterisation, Molecular Docking and Biological Response of Some New Xylenol Analogues
Owing to the versatile biochemical properties of xylenols, the current study was intended to synthesize and characterize some new xylenol analogues (NXAs). The NXAs were evaluated for in vitro inhibitory activity against osteomyelitis triggering pathogens (S. aureus and E. coli), followed by in silico AutoDock studies against their key proteins. The NXAs synthesis involved substituted xylenol (1) esterification, hydrazination and subsequent treatment with 4-aminoacetophenone to yield intermediate N-(1-(4-aminophenyl)ethylidene)-2-(2,3-dimethyl-phenoxy)acetohydrazide (4), which was further treated with different aromatic aldehydes to yield N-(1-(4-((substituted benzylidene)-amino)phenyl)ethylidene)-2-(2,3-dimethylphenoxy)acetohydrazide (5a-g) following condensation reaction. The synthesised NXAs were characterised using ATR-IR, 1H NMR, 13C NMR and mass spectrometry. The characterised NXAs were further evaluated for their in vitro inhibitory activity against the osteomyelitis-triggering pathogens S. aureus and E. coli, followed by in silico binding affinity studies using AutoDock against their respective key proteins, DNA gyrase B (PDB ID: 4URM) and UDP-N-acetylglucosamine enolpyruvyl transferase (PDB ID: 1UAE). Present investigation concludes synthesis and characterisation success of NXAs and high inhibitory potential against osteomyelitis triggering pathogens and binding affinity with their respective proteins 4URM and 1UAE. Present study recommends that in future the synthesised NXAs of this study should be further subjected to preclinical evaluation for osteomyelitis treatment.
Copyright (c) 2026 A. Sarah Grace, L. Thangavelu, M. Rubasrigayathri, T. Vijayalakshmi, S.A. Sri Harish, T.A. Shireen Farzhana, M. Pavithra, S. Fuloria https://creativecommons.org/licenses/by/4.0
Structural, Photoluminescence and Colorific Properties of Sm3+ doped ZnMoO4 Phosphors for Warm White LEDs
Zinc molybdates (ZnMoO4) phosphors activated with different samarium (Sm3+) amounts (0.5, 1.0, 1.5 and 2.0 mol%) were synthesised using a low temperature initiated citrate gel combustion process. The crystal structure of ZnMoO4:Sm3+ phosphors were analysed by XRD and their size was determined to be approximately 20 nm by the Scherrer equation. The FTIR spectral studies confirmed the presence of the distinct functional groups in the prepared phosphors. When the n-UV was excited to 402 nm, four emission maxima (PL) were detected at 567, 602, 649 and 708 nm. These were linked to the Sm3+ ion transitions: 4G5/2→6H5/2 (yellow), 6H7/2 (orange), 6H9/2 (reddish orange) and 6H11/2 (red). Dexter and Shulman’s theory studied the multipolar interaction that causes photoluminescence (PL) quenching via dipole-dipole type interaction in the present ZnMoO4:Sm3+ phosphors. The double-exponential function was used to fit the decay curves of the prepared phosphors and their lifetimes were found to be 1.23, 1.19, 1.11 and 1.09 ms. The colorimetric characteristics, which span the values (x, y) of 0.60 and 0.40, the colour purity of 96% and the colour temperatures below 2000 K, indicate that the fluorescent materials ZnMoO4:Sm3+ have great potential for use in light-emitting diodes (warm-LEDs).
Copyright (c) 2026 Deva Prasad Raju Borelli, MALLIKARJUNA A, Chengaiah thummala, CHANDRA SEKHAR P, MOLIKA G https://creativecommons.org/licenses/by/4.0
Design, Synthesis, Characterization and Molecular Docking Evaluation of Dual-Imino Benzopyran Analogues as Potential VEGFR2 and EGFR Inhibitors for Breast Cancer Therapy
The side effects associated with currently available chemotherapeutics for breast cancer treatments, intended present study to perform synthesis, characterization and molecular docking of novel benzopyrone analogues (NBPAs) against VEGFR2 (PDB: 6GQO) and EGFR (PDB: 3W32). The study involved the synthesis of some novel benzopyran analogues (NBPAs) by first treating 4-aminoacetophenone with a hydrazide derivative 5 of substituted benzopyrone (1), followed by treatment with different aromatic aldehydes to offer NBPAs (6a-e). NBPAs were characterized using ATR-IR, NMR (1H & 13C) and mass spectrometric analysis. The NBPAs were also subjected to molecular docking studies (using AutoDock 4.2) against VEGFR2 and EGFR. The results of the synthesis experiment and characterization study revealed successful synthesis of NBPAs and their structural elucidation. The docking study results also revealed NBPAs exhibit good binding affinity with 6GQO and 3W32. NBPAs exhibits good binding affinity against the targeted proteins 6GQO and 3W32. Present study concludes that synthesized novel NBPAs to exhibit high anticancer potential; however additional pre-clinical investigations are essential to support their clinical importance.
Copyright (c) 2025 Y. Manogaran, S. Fuloria, S. Karupiah, V. Ravichandran, V. Balakrishnan, N.K. Fuloria https://creativecommons.org/licenses/by/4.0
Ce doped ZnO Catalyst for Degradation of Triethylamine under Solar Light: A Comparative Study of Sol-Gel and Co-precipitation Synthesis
Zinc oxide (ZnO) and cerium-doped ZnO (Ce-ZnO) nanoparticles were produced through sol-gel (SG) and coprecipitation (CPPT) techniques. The impact of cerium doping, ranging from 1% to 5% on the structural, morphological, optical, photoluminescence and photocatalytic characteristics was examined. X-ray diffraction analysis suggested a well-defined hexagonal wurtzite structure. The largest crystallite sizes were 56 nm for 2% Ce-ZnO (SG) and 70 nm for 3% Ce-ZnO (CPPT). The morphology of the particles was affected by the cerium concentration. FESEM, EDS mapping and HR-TEM indicates a uniform distribution of cerium and a hexagonal shape. UV-DRS analysis indicated strong absorption below 450 nm with a reduction in bandgap from 3.13 eV of undoped ZnO to 2.32 eV (SG) and 2.37 eV (CPPT) of Ce-ZnO, whereas photoluminescence showed a blue-shifted emission around 427-425 nm. TGA implies the thermal stability upto above 680 ºC. Ce-ZnO achieved up to 98% (SG) and 85% (CPPT) photodegradation of triethylamine (TEA) under sunlight as monitored by UV-Vis spectroscopy and TOC analysis.
Copyright (c) 2026 Netaji Mali, Amol Bhosale, Shaila Dhotre, Shrikant Takle, Ravindra Mene, Namdeo Bhujbal https://creativecommons.org/licenses/by/4.0
Synthesis, Characterisation, Computational Studies and Nonlinear Optical Properties of Cu(II), Ni(II) and Co(II) Complexes with 2-Hydroxynaphthaldehyde and 2,4-Dimethylaniline Derived Schiff Base Ligands
A series of transition metal complexes derived from 2-hydroxynaphthaldehyde based Schiff base ligand designed and synthesised. The Schiff base ligand 1 was prepared via condensation of 2-hydroxy-1-naphthaldehyde with 2,4-dimethylaniline. The corresponding complexes 2-4 of Cu(II), Ni(II) and Co(II) ions were synthesised using Schiff base ligand in 1:2 molar ratios. The synthesised ligand and its metal(II) complexes were characterised using elemental analysis, UV-Vis, FT-IR, 1H NMR and mass spectrometry. Density functional theory (DFT) calculations at the B3LYP level with a basis set of 6-31G(d,p) were employed to optimize geometries, predict frontier molecular orbitals, compute HOMO–LUMO gaps and analyse electronic distribution. Non-liner optical properties of ligand and metal(II) complexes also computed using DFT method. The combined experimental and theoretical results suggest tetrahedral geometry in complex 2 and square-planar geometry in complexes 3 and 4.
Copyright (c) 2026 Ved Prakash Arya, Alok Kumar Maurya, Nitesh Jaiswal https://creativecommons.org/licenses/by/4.0
Characterisation of Cetuximab by Different Mass Spectrometric Techniques
The structural complexity of therapeutic monoclonal antibodies such as cetuximab requires comprehensive analytical strategies to verify identity, integrity and modification patterns throughout production and storage. In this work, cetuximab was characterised using a combined mass‑spectrometric and electrophoretic approach aimed at evaluating both intact protein features and fragment‑level information. Chemical stressing and enzymatic digestion with trypsin, papain and PNGase F were performed to generate targeted peptide and domain fragments, enabling the assessment of cleavage behaviour, glycan release and sequence‑dependent digestion patterns. SDS‑PAGE provided an initial separation and visualisation of heavy/light chains and digestion products, while MALDI‑ToF mass spectrometry enabled mass profiling of intact subunits and peptide mixtures. Although only single-stage MS analysis was available, theoretical digestion and manual matching allowed preliminary sequence confirmation and evaluation of post‑translational modification effects. Together, these complementary techniques demonstrated their utility in the structural characterisation of cetuximab.
Copyright (c) 2026 Krenaida Lulja, Mary Mrad-Hage https://creativecommons.org/licenses/by/4.0
Phytogenic Synthesis, Characterisation and Multifunctional Antibacterial, Antioxidant and Anti-inflammatory Activities of Zinc Oxide Nanoparticles
In recent decades, phytochemically synthesised green nanoparticles have been extensively developed to meet a wide range of applications driven by the growing research interest in this area. Phytosynthesis of metal oxide nanoparticles was carried out using plant parts of Artocarpus altilis as the reducing agent. Zinc sulphate was used as the precursor, while aqueous extracts of leaves and stem bark served as the plant sources. The resulting zinc oxide nanoparticles, ZONP1 and ZONP2, were characterized using various physico-chemical techniques. SEM analysis shows large sized particles with irregular shapes as a result of agglomeration, a widely observed aspect in green synthesis. Both the nanoparticles show crystalline structures resembling standard wurtzite and their crystalline size is approximately 20 nm (XRD). From the FTIR spectra, the role of biomolecules in the formation of nanoparticles is confirmed and the UV-Vis results show a broad hump around 290-340 nm. Regarding the surface area, ZONP1 possesses a larger surface area of 14.12 m2/g, while ZONP2 has a larger pore size of 13.99 nm. ZONP1 shows a broad antibacterial spectrum while ZONP2 is active towards Gram-positive Bacillus cereus with an inhibition zone of 25 mm. While comparing the antioxidant capacity using the ABTS assay of ZONP1 with the larger surface area is found to show higher scavenging activity but regarding the anti-inflammatory results the ZONP2 with larger pore sizes show higher efficiency. Thus biological active chemically non-toxic environmentally safe nanoparticles are generated at minimum cost.
Copyright (c) 2026 Prathibha B, Dr. Smitha Nair, KANMONI https://creativecommons.org/licenses/by/4.0
Eco-Friendly Fabrication and Chemical Profiling of Termite Wing-Derived Novel Chitosan-Silver Nanoparticles with Antibacterial and Antibiofilm Potentials
This study reports a sustainable route for preparing chitosan-capped silver nanoparticles (CSAg NPs) using chitosan obtained from termite wings (Odontotermes obesus) through a straightforward one-pot synthesis. The method enabled the reduction of Ag+ ions to metallic silver under mild conditions, producing stable nanoparticles without using harsh reagents. UV-visible spectroscopy verified that nanoparticles were formed as a result of the reaction of chitosan with silver nitrate, which exhibited a surface plasmon resonance (SPR) peak at 425 nm. The X-ray diffraction data suggested that the resulting material was crystalline in nature; however, Fourier transform infrared (FTIR) spectra demonstrated that the hydroxyl and amino functionalities on the chitosan molecules were present and thus may have played a role in the stabilisation of the nanoparticles produced. Further analysis of morphology and element composition was carried out by scanning electron microscopy (SEM) and energy dispersive X-ray (EDX) spectroscopy to further verify the particle structure and presence of silver in the samples. The synthesised CSAg NPs exhibited excellent antibacterial activity at a concentration of 200 µg/mL, with inhibition zones of 15.3 ± 1.52 mm against Streptococcus mutans and 16.6 ± 1.52 mm against Streptococcus sobrinus. In addition, the nanoparticles demonstrated strong antibiofilm action against both oral infections. The prepared CSAg NPs showed pronounced antibiofilm activity against oral pathogens, indicating their potential application in controlling dental infections. The use of termite-wing-derived chitosan as a precursor for nanoparticle fabrication is reported here for the first time, offering a novel, environmentally friendly strategy for developing antimicrobial materials targeting biofilm-associated oral diseases.
Copyright (c) 2026 Arulselvan Palanisamy https://creativecommons.org/licenses/by/4.0
Pyrimidine-Piperazine Hybrids as Potential PARP1 Inhibitors: Dual in silico and in vitro Approaches against Breast Cancer
Pyrimidine derivatives are known to possess notable anticancer properties. In this study, a new series of pyrimidine-piperazine hybrid compounds (8a-j) was synthesised and evaluated for cytotoxic and PARP1 inhibitory activities against MCF-7 breast cancer cells. The IC50 values against this cell line were determined by Alamar blue assay. The poly(ADP-ribose) polymerase-1 (PARP1) catalytic activity was assessed through a fluorescence-based enzymatic assay. Among the synthesised compounds, 8e demonstrated the highest potency with an IC50 of 10.45 µM, showing significant PARP1 inhibition. Docking analysis revealed strong and specific binding of 8e to the PARP1 active site, supporting the experimental data.
Copyright (c) 2026 Basappa Basappa, Rashmi Shivakumar, Narasimha M Beeraka, Toreshettahally R Swaroop, Zhang Xi, D C Vinay Kumar , Syed Hidayathulla https://creativecommons.org/licenses/by/4.0
Phytochemical and Pharmacological Comparison of Wild and Micropropagated Methanolic Leaf Extracts of Ulmus wallichiana
This study compared the phytochemicals, antioxidant, antibacterial, anti-inflammatory and cytotoxic activities of wild (WUWE) and micropropagated (MUWE) Ulmus wallichiana methanolic leaf extracts. Direct shoot regeneration was successfully optimised using DKW medium along with 8.8 µmol/L BAP and 5 µmol/L PCIB, resulting in high shoot induction (85.65 ± 0.20%), shoot number (7.46 ± 0.22) and shoot length (5.35 ± 0.23 cm). Phytochemical analysis revealed that MUWE contained higher levels of alkaloids, flavonoids, phenols and carbohydrates than WUWE. MUWE exhibited higher levels of phenolics and flavonoids compared to WUWE. Antibacterial screening showed effective inhibition by both extracts against E. coli, P. aeruginosa, S. aureus and E. faecalis, with MUWE exhibiting slightly superior activity. Antioxidant potential, assessed using DPPH and ABTS assays, indicated stronger free radical scavenging by MUWE (IC50 23.81 and 20.66 µg/mL) compared to WUWE (IC50 30.72 and 29.83 µg/mL). MUWE also displayed higher anti-inflammatory activity (IC50 26.77 µg/mL) than WUWE (IC50 35.89 µg/mL). The cytotoxicity against HCT-116 colon cancer cells revealed enhanced antiproliferative activity by MUWE (IC50 75.24 µg/mL). Phase contrast microscopy confirmed these effects, showing cell rounding, fragmentation and loss of confluence with MUWE treatment. These findings suggest that micropropagation enhances both the phytochemical richness and therapeutic efficacy of U. wallichiana.
Copyright (c) 2026 Nidha Zahoor Shahri, Munisa Manzoor, Umar Shah, Gulzar Ahmed Rather, Zahoor Ahmad Kaloo, Arpita Roy, Vaseem Raja https://creativecommons.org/licenses/by/4.0
Development of Chalcone-Derived Polyurethane and Hybrid Composites with Superior Thermal and Corrosion Resistance Properties
A chalcone-derived diol was synthesised and utilised for the production of polyurethane and its acrylic- and garnet-modified derivatives. The structural characteristics of the synthesised systems were elucidated via FT-IR and NMR studies, confirming the effective integration of urethane linkages, acrylic groups and garnet fillers. UV–Vis spectral study indicated π–π* and n–π* transitions in chalcone polyurethane, a bathochromic shift in acrylic polyurethane attributed to the extended conjugation and increased absorption in garnet polyurethane resulting from interfacial charge-transfer interactions. Thermal analyses (DSC, TGA and DTA) revealed that acrylic modification and garnet insertion enhanced crosslinking density, postponed degradation and elevated char yield, with garnet polyurethane displaying enhanced thermal resistance. Wettability study revealed a systematic transition from moderate hydrophilicity in chalcone polyurethane to increase the hydrophobicity in acrylic and garnet systems, due to surface alteration and filler-induced roughness. Electrochemical impedance spectroscopy validated the superior anticorrosive properties of garnet polyurethane, demonstrated by elevated charge transfer resistance and diminished ion diffusion. The findings collectively demonstrate that chalcone-derived polyurethanes, especially the garnet-reinforced composite, exhibit superior thermal stability, optical absorption, surface hydrophobicity and corrosion resistance, highlighting their potential as multifunctional protective coatings for advanced applications.
Copyright (c) 2026 Poovizhi A, Lakshmanan K, Sivaramakrishnan T, Dr.G.Elango Govindhan https://creativecommons.org/licenses/by/4.0
Biosorption of Cadmium(II) Ions from Wastewater using Carabao Grass (Paspalum conjugatum): Morphological Characterization and Adsorption Kinetic Studies
The presence of cadmium(II) in wastewater poses significant risks to human health and the environment, highlighting the need for sustainable and efficient treatment methods. This study aimed to evaluate dried powdered carabao grass as an adsorbent for cadmium by examining its morphology, adsorption capacity and the isotherm and kinetic models governing the adsorption process using a true experimental design. The morphology of the adsorbent was analysed through scanning electron microscopy (SEM), while cadmium concentrations were determined using ICP-OES. SEM images revealed that the adsorbent exhibited an irregular, elongated structure with extensive pores, which contributed to its adsorption performance. The material achieved a maximum adsorption capacity of 0.588 mg g–1 and a cadmium removal efficiency of 93.68% at a contact time of 180 min. Adsorption isotherm analysis showed high correlation coefficients for both the Langmuir (R2 = 0.9996) and Freundlich (R2 = 0.9883) models. However, the Langmuir constant (KL = -91.554 L mg–1 and Qmax = 0.513 mg L–1) and Freundlich constants (KF = 0.468 mg (L mg–1)1/n and n = -9.862) showed otherwise. This indicates that neither Langmuir nor Freundlich isotherm model are suitable in describing the adsorption of cadmium(II) ions onto the dried powdered carabao grass. Conversely, the adsorption kinetics followed pseudo-second-order kinetic model (R2 = 0.9971) which resulted to a rate constant of 0.3791 g mg–1 min–1. Thus, the dried powdered carabao grass was an ideal adsorbent of cadmium governed by chemical adsorption.
Copyright (c) 2026 Janenna Barido, Venchie Badong, Girlie Mae Zabala https://creativecommons.org/licenses/by/4.0
Green Synthesis and Characterisation of Silver Nanoparticles using Tuber Extract of Drynaria quercifolia (L.) J.Sm.: In vitro Cytotoxicity Activity against Human Liver Cancer (HepG2) Cells
Nanomedicine enables targeted drug delivery within the tumor microenvironment and shows considerable promise for the treatment of hepatocellular carcinoma (HCC). This study investigates the phytoconstituents of Drynaria quercifolia, which are known for their antioxidant, antimicrobial, and anti-inflammatory activities. In addition, silver nanoparticles (Ag NPs) were synthesized from the tuber extract of D. quercifolia and their apoptotic and cytotoxic effects were evaluated. The results demonstrated that the high concentrations of phenols and flavonoids contribute significantly to antioxidant activity, with IC50 values of 223.70 µg/mL in the DPPH assay and 208.56 µg/mL in the ABTS+ assay, values that are comparable to the standard IC50. The formation of silver nanoparticles was confirmed by UV-visible spectroscopy, which showed a characteristic absorption peak at 445 nm. FTIR spectroscopy indicated the presence of O–H functional groups, while SEM analysis revealed crystalline nanoparticles with an approximate size of 40 nm. Furthermore, cytotoxicity assays clearly demonstrated a dose-dependent decrease in the viability of HepG2 cells. Similar observations were obtained in apoptosis assays using Ag NPs.
Copyright (c) 2026 Dr.M.MANGALAM Mangalam, Dr.Vengatesh rajendran https://creativecommons.org/licenses/by/4.0
Synthesis and Molecular Docking Studies of Benzimidazole Hybrids Incorporating 1,3,4-Oxadiazole, 1,2,4-Triazole and Schiff Base as Potential Antibreast Cancer Agents
A series of new benzimidazole-based hybrid compounds were synthesised by incorporating Schiff bases, 1,2,4-triazoles and 1,3,4-oxadiazoles and were evaluated for breast anticancer activity using molecular docking, MD simulations and ADME studies. The benzimidazole-based hybrid compounds were prepared through functionalisation of the benzimidazole scaffold via N-acylation, conversion to hydrazides and subsequent cyclisation to form 1,3,4-oxadiazoles and 1,2,4-triazoles. Molecular docking, MD simulations and ADME predictions were performed to assess anticancer potential particularly against breast-cancer-related targets. The oxadiazole hybrid (5e) showed moderate binding to β-tubulin suggesting the inhibition of microtubule function. Triazole derivatives (7a, 7b) exhibited high binding affinity to caspase-3 and PARP-1, which indicates pro-apoptotic and DNA repair inhibitory effects respectively. The Schiff base derivative (9a) demonstrated strong binding to ERα suggesting modulation of the hormone pathway. MD simulations demonstrated stable ligand-protein interactions and ADME analysis suggested good drug-likeness and oral absorption.
Copyright (c) 2026 Chandrashekhara Kumar B Chemistry, Raja Rajeshwari Surgical Oncology https://creativecommons.org/licenses/by/4.0
Technological Evolution in Latent Fingerprint Detection: From Nanomaterials to Artificial Intelligence
Latent fingerprints are one of the most important forensic pieces of evidence in criminal investigations due to their uniqueness and persistence throughout an individual’s life. Technological developments in latent fingerprint detection and analysis methods have advanced significantly, especially through the application of nanotechnology, artificial intelligence and spectroscopic techniques. This study aims to systematically evaluate innovations in latent fingerprint detection methods that have been developed between 2015 and 2025. The literature review shows that the integration of nanoparticle-based technologies, optical sensors and digital image processing has improved the sensitivity and effectiveness in latent fingerprint visualisation. In addition, Artificial Intelligence (AI), especially deep learning and machine learning, has accelerated and improved the accuracy of matching fingerprints with forensic databases. However, while these innovations offer more adaptive and efficient solutions, challenges remain, especially in the aspects of method standardisation, technology scalability as well as cost-effectiveness. With a multidisciplinary approach combining chemistry, physics and artificial intelligence, this research highlights the potential for developing more advanced, efficient and environmentally friendly latent fingerprint identification methods.
Copyright (c) 2026 SOONMIN HO, sari, F. KABEAKAN, H. HASIBUAN https://creativecommons.org/licenses/by/4.0
Complexation Study of 18-Crown-6 with Alkali Metal Ions in Ethanol + Water Binary Mixtures by Conductometric Technique and Assessment of Thermodynamic Parameters
A conductometric investigation of the complexation of two alkali metal ions with 18-crown-6 has been performed in binary ethanol + water solvent mixtures at four different temperatures viz. 303.15 K, 308.15 K, 313.15 K and 318.15 K. The conductance analysis revealed that 18-crown-6 forms 1:1 complexes with alkali metal ions. The molar conductance of K+ ion was higher than Na+ ion but the stability constant followed the reverse order. For every case, the stability constant decreases with increasing temperature. The stability constants for the CE-Na+ complexes followed the sequence 80% > 60% > 40% > 20% v/v at 303.15 K, while those for the CE-K+ complexes were 80% > 40% > 60% > 20% v/v at the same temperature. Thermodynamic parameters revealed that the values of Gibb’s free energy, enthalpy and entropy were negative, the spontaneity of the complexation process, exothermic in nature and thermodynamically favoured.
Copyright (c) 2026 Md. Delwar Hossen, Md. Minhajul Islam, Md. Jobayer Ahmed, Md. Alamgir Kabir, Md. Nuruzzaman Khan, Pijush Kanti Roy https://creativecommons.org/licenses/by/4.0
Crystal Structure and Spectroscopic Characterisation of (E)-N′-(2,4-dimethoxybenzylidene)-4-nitrobenzohydrazide (DMNBH): A Combined Experimental and DFT Investigation of its Electronic and NLO Properties
The hydrazone derivative of (E)-N'-(2,4-dimethoxybenzylidene)-4-nitrobenzohydrazide (DMNBH) was synthesised and characterised experimentally by using single-crystal X-ray diffraction, FT-IR and UV-Vis spectroscopy. XRD established the molecular configuration and crystal packing, supported by intermolecular interactions. FT-IR analysis confirmed the formation of the azomethine (C=N) group along with methoxy and nitro functional groups. UV-Vis spectroscopy showed characteristic π→π* and n→π* transitions attributed to the donor–acceptor framework of the molecule. Density functional theory (DFT) calculations at the B3LYP/6-311++G (d,p) level optimised the molecular geometry and simulate vibrational frequencies, showing good agreement with experimental FT-IR results. Hirshfeld surface analysis and energy framework calculations quantified intermolecular interactions within the crystal lattice. Frontier molecular orbital (HOMO–LUMO) and MEP, indicating intramolecular charge transfer between the donor and acceptor unit. Natural bond orbital (NBO) analysis confirmed effective charge delocalisation and the calculated first-order hyperpolarizability demonstrated the molecule’s nonlinear optical (NLO) response. In addition, molecular docking studies were performed to evaluate the biological affinity of DMNBH, revealing favourable binding interactions with the target protein.
Copyright (c) 2026 SABARI V VIJAYAKUMAR https://creativecommons.org/licenses/by/4.0
Homopolymer and Copolymer of Dodecyl Acrylate Incorporated with Elsholtzia blanda–Chitosan-Mediated CuO Nanoparticles: A Study on Their Multifunctional Additive Performance in Lubricating Oils
Polymer nanocomposite has attracted a lot of attention since it outperforms traditional polymers in the lubricant industry. In this study, chitosan and the aqueous leaf extract of the fragrant medicinal plant Elsholtzia blanda were used to synthesise copper oxide nanoparticles. Several analytical methods, such as X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), high-resolution transmission electron microscopy (HRTEM) and selected area electron diffraction (SAED), were used to characterize the produced E. blanda-chitosan-mediated copper oxide nanoparticles (COEC). Several instrumental studies were used to describe the polymer/COEC nanocomposites that were created by incorporating these COEC nanoparticles at different concentrations into olive oil-based polymers. In accordance with normal ASTM methods, the nanocomposites were blended with mineral-based oil in varying amounts to evaluate their effectiveness as pour point depressants, viscosity index improvers and anti-wear additives. The results showed that adding more nanocomposite material greatly improved the formulated oil’s overall lubricating capabilities.
Copyright (c) 2026 Dr. Mainul Hoque Mainul Hoque https://creativecommons.org/licenses/by/4.0
Synthesis, Crystal Structure, Spectroscopic and Computational Studies of a New Organic Crystal: Quinoxaline: 3,5-Dichloro-2-hydroxybenzoic Acid
A new molecular cocrystal of quinoxaline with 3,5-dichloro-2-hydroxybenzoic acid (QODCS) was synthesised by slow evaporation technique and its structural, spectral, thermal and nonlinear optical properties were studied. Single crystal X-ray diffraction revealed that the crystal belongs to the triclinic system with P-1 space group and is stabilised by hydrogen bonding and π···π interactions. FT-IR and UV–Vis analyses confirmed the formation of the cocrystal and the presence of conjugated systems. Thermal analysis showed that the material is stable up to 286 ºC with single-stage decomposition. Hirshfeld surface and NBO analyses indicated strong intermolecular interactions and effective charge transfer within the system. Theoretical UV studies supported π-electron delocalisation through HOMO–LUMO transitions. The crystal exhibited enhanced dipole moment and significant hyperpolarizability values, indicating strong nonlinear optical behaviour.
Copyright (c) 2026 C. Kohila Sivakumar, G. Dineshkumar Dinesh, Dr., Dr. https://creativecommons.org/licenses/by/4.0
A New Class of 1,2,4-Triazolo-Benzothiazole Hybrids as Promising Antibacterial Agents
A novel series of 1,2,4‑triazolo‑benzothiazole derivatives (6a-l) were designed, synthesised and evaluated for antimicrobial activity. The synthesis proceeded through multistep construction of the triazolo‑benzothiazole core from m‑chloroaniline, followed by functionalisation with substituted aromatic and heterocyclic amines. Structures were confirmed by IR, NMR and mass spectrometry. Antibacterial screening against Gram‑positive (S. aureus, B. subtilis) and Gram‑negative (E. coli, P. aeruginosa) strains employed cup‑plate and serial‑dilution assays. Compounds 6a, 6e and especially 6h displayed broad‑spectrum potency, with 6h active at low concentrations. Molecular docking showed strong binding where, 6e scored -10.8 kcal/mol against S. aureus (PDB 5CPQ) and 6d scored -10.5 kcal/mol against E. coli (PDB 5TZ1), surpassing ciprofloxacin (-8.0 and -8.5 kcal/mol, respectively). Interactions involved multiple hydrogen bonds and extensive hydrophobic contacts. ADMET profiling indicated compliance with Lipinski’s rule of five, high gastrointestinal absorption, low toxicity risk and no blood‑brain barrier penetration, supporting their potential as orally active antimicrobial agents.
Copyright (c) 2026 Dr., Girish Hampannavar, Mr. https://creativecommons.org/licenses/by/4.0
Design, Synthesis and Anticancer Evaluation of Imidazo Pyridine Fused Thiazole Derivatives
Breast cancer remains a major global health burden, driving the need for new therapeutic agents with improved efficacy and safety. In this study, a novel library of imidazopyridine-fused thiazole derivatives (4a-j) was rationally designed, synthesised and tested for anticancer efficacy using the MCF-7 breast cancer cell line. The design combined two well-established pharmacophores imidazopyridine and thiazole to enhance cytotoxic potential through synergistic structural features. The synthesis followed a four-step pathway starting from 2-(6-methyl-2-(p-tolyl)imidazopyridin-3-yl) acetonitrile. Base hydrolysis generated acetic acid (1), which was coupled with ethyl 2-aminothiazole-5-carboxylate using TBTU to form intermediate (2). Subsequent hydrolysis yielded acid (3), which underwent EDAC/HOBt-mediated amide coupling with various benzylamines to afford derivatives 4a-j. All the compounds were characterized by IR, 1H and 13C NMR and mass spectrometry. Molecular docking on human Akt kinase (PDB: 7NH5) showed favourable binding across the series. Compound 4f showed the strongest predicted Akt affinity (-10.024 kcal/mol), followed by 4i, 4g and 4d, though all remained weaker than the reference inhibitor borussertib (-12.63 kcal/mol). In vitro MTT assays revealed significant cytotoxicity for compounds 4i, 4e and 4b, with IC50 values of 35.85, 60.84 and 64.69 µM, respectively. Among them, compound 4i emerged as the most promising lead for further optimisation and mechanistic investigation.
Copyright (c) 2026 VELMURUGAN Vadivel, Sherin Abdul Rasheed https://creativecommons.org/licenses/by/4.0
Phytochemical Screening, Isolation and Characterisation of Phytoconstituents of Lagerstroemia lanceolata
The present study focuses on the phytochemical screening, isolation and characterisation of phytoconstituents from Lagerstroemia lanceolata, a medicinally significant species known for its diverse therapeutic applications. Preliminary phytochemical evaluation of the methanolic extract confirmed the presence of major secondary metabolites, prompting further purification. Thin layer chromatography (TLC) was employed to optimize the solvent system for separation, where the mobile phase toluene:ethyl acetate (7.5:2.5) provided superior resolution of phytoconstituents. Based on the TLC analysis, column chromatography resulted in the isolation of three pentacyclic triterpenoids, namely oleanolic acid, ursolic acid and corosolic acid. Structural elucidation and confirmation of purity were achieved using a combination of spectroscopic techniques, including IR, 1H NMR, 13C NMR and LC-MS.
Copyright (c) 2026 Namita Joshi https://creativecommons.org/licenses/by/4.0
Synthesis, Characterization, Molecular Docking, Cell Viability and Biological Activity of New Cresol Analogues against Monilial Vulvovaginitis Triggering Pathogen
High biological potential of existing cresols and azomethine scaffolds considers them as promising leads for antimicrobial therapy, however the development of resistance and side effects limits their application in treatment of monilial vulvovaginitis. In present study, new cresols derivatives (NCDs) were designed, synthesized and characterized using ATR-IR, 1H/13C NMR and direct-mass spectrometry. All the synthesized were initially screened through molecular docking against C. albicans CYP51 (PDB ID: 5TZ1) and S. aureus DNA Gyrase B protein (PDB ID: 4URM). Study involved molecular docking of NCDs against 5TZ1 and 4URM proteins of C. albicans and S. aureus respectively, followed by synthesis of NCDs via imination and Schiff reaction of hydrazide analogue of cresol, in-vitro antibacterial and antifungal activity using disk diffusion method and cytotoxicity evaluation towards HEK-293 cells with the MTT assay. Novel NCDs exhibited high docking score against 5TZ1 and 4URM, high in vitro antibacterial and antifungal activity against C. albicans and S. aureus, and minimal cytotoxicity at 7.81 µg/mL. Overall, the study presents chemically validated and biologically promising NBA candidates for future development as peri-implantitis inhibitors. Based on the experimental results, this study concludes successful synthesis of NCDs as antibacterial and antifungal activity with negligible toxicity. This research also proposed that, these NCDs in future needs further evaluation for preclinical and clinical significance in monilial vulvovaginitis treatment.
Copyright (c) 2025 N.K. Fuloria, L. Thangavelu, P. Kishore, S. Faridha, N. Sundaresan, T. Bhuvaneshwari, K. Arthi, S. Fuloria https://creativecommons.org/licenses/by/4.0
Synthesis and Evaluation of (2,5-Dimethylthiophen-3-yl)pyrimidin-2-amine Derivatives as Antidepressants by In silico and In vivo Methods
The present study involves the design, synthesis, in silico evaluation and biological assessment of a new series of (2,5-dimethylthiophen-3-yl)pyrimidin-2-amine derivatives (4a7-4h7) as potential antidepressant agents. The synthesis followed a two-step route first, (2,5-dimethyl-thiophen-3-yl)prop-2-en-1-one derivatives (4a-7) were synthesized via Claisen–Schmidt condensation, followed by cyclization with guanidine to obtain the target pyrimidin-2-amine derivatives (4a7-4h7). The designed molecules were evaluated using Swiss-ADME,Molinspiration, Protox-II and SwissTargetPrediction to predict drug-likeness, ADME properties, toxicity and target profiles. All compounds satisfied Lipinski’s rule of five and showed favourable pharmacokinetic and safety profiles. Molecular docking against the serotonin transporter (SERT, PDB ID: 1KUV) revealed that compounds 4e7 (Glide score -7.8) and 4h7 (Glide score -8.0) exhibited the strongest binding affinities, outperforming the reference drug imipramine. Molecular dynamics simulations using GROMACS further confirmed the stability of ligand–protein complexes, with compound 4h7 displaying excellent structural stability throughout the simulation. The synthesized derivatives were characterized by IR, 1H NMR, 13C NMR and mass spectroscopy. Their antidepressant potential was evaluated using the Forced Swim Test (FST) and Tail Suspension Test (TST) in mice, where compounds 4e7 and 4h7 significantly reduced immobility time, showing activity comparable to imipramine. Among all tested compounds, compound 4h7 demonstrated the highest level of potency.
Copyright (c) 2025 Palupanuri Naveena, Konda Swathi https://creativecommons.org/licenses/by/4.0
Comparative Studies of Chemically and Green Synthesized CoFe2O4, Ni0.5Co0.5Fe2O4, Li0.5Co0.75Fe2O4 Nanoparticles via Sol-Gel Method for Electrical and Antibacterial Applications
This study investigates the electrical and antibacterial properties of cobalt ferrite (CoFe2O4) nickel-doped cobalt ferrite (NixCo1-xFe2O4) and lithium-doped cobalt ferrite (LixCo1-x/2Fe2O4) where x = 0.5 synthesized via sol-gel technique using Allium sativum extract (green route) and citric acid (chemical route). The synthesized nanoparticles were characterized by XRD, SEM, EDS and FTIR to analyze their structural and morphological properties. The XRD analysis confirmed that Ni0.5Co0.5Fe2O4, Li0.5Co0.75Fe2O4 and CoFe2O4 compounds are well-crystallized and adopt a cubic spinel structure. The SEM images show distinct morphological changes between the variation of materials synthesis namely, chemically synthesized nanoparticles exhibit well-structured cubic phase, whereas green-synthesized nanoparticles display encapsulated and some irregular morphologies, probably due to the capping effect of the bioactive compound A. sativum extract used as chelating agent. The study on EDS confirmed the presence of all expected constituent elements in their stoichiometric ratios, verifying the successful synthesis of ferrite nanoparticles in the pure form. The analysis of synthesized samples through impedance spectroscopy confirmed that the green synthesis has lower bulk resistance and enhanced electrical conductivity comparative to chemically synthesized compounds. Among all compositions, Ni-doped cobalt ferrite (sol-gel route) exhibited the highest electrical conductivity, while green-synthesized Li0.5Co0.75Fe2O4 showed promising electrochemical behaviour, indicating its potential as an efficient anode material for lithium-ion batteries. Moreover, the antibacterial examines against both Gram-positive and Gram-negative bacterial strains confirmed that the green-synthesized nanoparticles demonstrate a significant and greater antimicrobial activity across all compounds. Therefore, this study highlights the benefits of plant-mediated green synthesis as a sustainable and effective alternative to conventional sol-gel techniques for fabricating multifunctional ferrite nanomaterials with improved electrical and antibacterial routine.
Copyright (c) 2025 G. Gowri Shanmugapriya, C. Yogambal, S. Umamaheswari, R. Rajikha, S. Analisa, C. Subramaniyan, V. Sathana https://creativecommons.org/licenses/by/4.0
Synthesis and Evaluation of Novel 5-{[2-Cyano-3-(substituted phenyl)prop-2-enoyl]amino}-2-hydroxy Benzoic Acid
5-Aminosalicylic acid (5-ASA), also known as mesalamine is extensively used for the treatment of inflammatory conditions like ulcerative colitis (UC), inflammatory bowel disease (IBD) and colorectal cancer. Hence, the current work aimed at the synthesis of some novel derivatives of 5-ASA involving cyanoacetylation and subsequent Knoevenagel condensation reaction. The compounds were then characterized using physical and spectral data and screened for in vitro antioxidant and anti-inflammatory activities. The compounds showed promising in vitro antioxidant and anti-inflammatory activities among which compound 4e (3,4-OCH3) exhibited superior dual antioxidant activity in DPPH and nitric oxide assays greater than ascorbic acid and 5-ASA. Meanwhile, compound 4l (-Cl) showed the strongest inhibition of protein denaturation and 4m (-F) exhibited highest protection of HRBC membrane. Further, PASS analysis identified 4j (4-CH(CH3)2), 4c (3,4-OH) and 4m (4-F) as promising anti-inflammatory candidates with favourable safety profiles when compared to 5-ASA. Overall, these derivatives showed good to moderate biological activity, suggesting for further evaluation under inflammatory conditions.
Copyright (c) 2025 Ch. Soujanya, K. Madhavi https://creativecommons.org/licenses/by/4.0
Thermo-Electrical Performance of Ferrite-Doped Chitosan Nanocomposites Modified with Graphene Oxide
The growing demand for renewable, multifunctional materials has spurred interest in nanocomposites for energy, biomedical and environmental uses. In this study, magnetic chitosan (MCS) and magnetic chitosan–graphene oxide (MCS/GO) nanocomposites were synthesized via a simple coprecipitation method. The structural, thermal and electrochemical properties were analyzed using XRD, FESEM-EDAX, TGA and impedance spectroscopy. XRD confirmed nanocrystalline phases (7.6 nm) with uniform magnetite dispersion in the polymer–GO matrix. TGA showed a residual mass of ~88% at 800 ºC for MCS/GO, indicating high thermal stability. Impedance analysis showed easier charge movement through the bulk at higher frequencies; both resistance and reactance decreased with temperature, confirming thermally activated transport. The activation energy (~168 meV) indicates efficient GO-assisted carrier hopping, making MCS/GO nanocomposites promising for energy-efficient sensors, solid-state batteries and thermally stable electronic devices.
Copyright (c) 2025 Sanjeeta Rani, Priti Goyal, Laishram Saya, Sunita Hooda, Manisha Verma https://creativecommons.org/licenses/by/4.0
Synthesis and Antibacterial Evaluation of Novel Cyanoacrylamide Derivatives of 4-Aminosalicylic Acid
In this study, novel 4-[2-cyano-3-(substituted phenyl)acrylamido]-2-hydroxybenzoic acid derivatives were synthesized starting from 4-(2-cyanoacetamido)-2-hydroxybenzoic acid. The latter was obtained through the cyanoacetylation of 4-aminosalicylic acid, leading to the formation of 4-(2-cyanoacetamido)-2-hydroxybenzoic acid as a key intermediate. The Knoevenagel condensation of the active methylene group of 4-(2-cyanoacetamido)-2-hydroxybenzoic acid was done with substituted benzaldehydes in toluene by using piperidine and glacial acetic acid as catalyzing agents. The procedure mentioned above was used to synthesize fifteen final compounds (5a-o). All the synthesized compounds were characterized by physico-chemical and spectral data. The synthesized compounds were tested for in vitro antibacterial activity by the cup-plate technique, using 0.1 mL of test solution at a concentration of 1000 µg/mL, against two Gram-positive organisms (Bacillus subtilis, Staphylococcus aureus) and two Gram-negative organisms (Escherichia coli, Proteus vulgaris). The outcomes of antibacterial activity were then compared to those obtained with the standard drug streptomycin and 4-aminosalicylic acid. Among all, the compounds 5l and 5h exhibited good antibacterial activity when compared with the standard drug.
Copyright (c) 2025 D. Sherisha Bhavani, K. Madhavi, K. Swathi https://creativecommons.org/licenses/by/4.0
Enhanced Photocatalytic Degradation of Eosin Yellow Dye using Fe3O4 Nanoparticles from S. prostrata Leaf Extract and their Cytotoxicity against MCF-7 Cell Line
In this study, superparamagnetic iron oxide nanoparticles (SPR-Fe3O4 NPs) were successfully synthesized via green route using Suaeda prostrata leaf extract as a natural reducing and stabilizing agent. The phytochemicals in the extract facilitated the formation of uniformly distributed, crystalline nanoparticles under eco-friendly conditions. Comprehensive characterization using XRD, FTIR, UV-Vis, SEM-EDX, HRTEM, XPS and VSM techniques confirmed the structural integrity, surface morphology, elemental composition, magnetic properties and functional groups involved in the bioreduction process. The average crystalline size of SPR-Fe3O4 NPs is 21.3 nm, exhibits superparamagnetic nature (14999.92 Oe) and characteristic type IV isotherm with a prominent H3-type hysteresis loop suggests monolayer-multilayer adsorption. The SPR-Fe3O4 NPs exhibited excellent photocatalytic performance in the degradation of eosin yellow (EY) dye under visible light, with degradation efficiency influenced by catalyst dosage (50 mg) and dye concentration (10 mg/L) in 80 min. Kinetic studies indicated a pseudo-first-order reaction mechanism. Notably, the catalyst maintained over 85% degradation efficiency after five consecutive cycles, with minimal structural changes as confirmed by XRD analysis, demonstrating outstanding reusability and stability. These results confirm that SPR-Fe3O4 NPs exhibit concentration-dependent cytotoxic activity against MCF-7 cells (128.67 mean), making them potentially useful in cancer nanomedicine applications, particularly in targeted therapy or drug delivery systems.
Copyright (c) 2025 Muripinti Balakrishna, Gopi Mamidi, Sathish Mohan Botsa, G. Pavan Kumar https://creativecommons.org/licenses/by/4.0
Synthesis, Characterization and in silico Evaluations of Novel Chalcone Derivatives Containing Oxindole Ring
In this study, a new series of chalcone derivatives containing an oxindole moiety to evaluate their physico-chemical properties, pharmacokinetic profiles and in silico biological potential. The designed derivatives 3a-d were obtained via a condensation reaction between 5-halo-isatin and substituted acetophenones using sodium ethoxide under moderate reaction conditions. The structures of the synthesized chalcone derivatives were confirmed using 1H NMR, 13C NMR and HRMS. The in silico evaluations were performed using established database platforms, including SwissADME and admetLAB 3.0, to assess their absorption, distribution, metabolism, excretion and toxicity (ADMET) properties. All the compounds exhibited favourable drug-likeness, low predicted toxicity and compliance with Lipinski’s rule of five, suggesting their potential as orally active therapeutic agents. Molecular docking studies were also carried out to assess the binding affinities of compounds 3a-d against cancer-related target proteins such as PDGFRα (PDB ID: 9GZH) and VEGFR2 (PDB ID: 4ASD). Compounds 3b and 3d demonstrated the most promising binding energies (–11.973 and –7.726 kcal/mol, respectively), outperforming the reference drug, sunitinib. The docking results revealed key hydrogen bonding and hydrophobic interactions, offering insights into the stability of the compounds within the active sites of the target proteins.
Copyright (c) 2025 Atif Husain, Waseem Ahmad Ansari, Abdul Rahman Khan, Mohd Arsh Khan, Malik Nasibullah https://creativecommons.org/licenses/by/4.0
Polymers and Functionalized Polymer Catalysts in Organic Synthesis: A Mini Review
Polymeric materials, especially poly(ethylene glycol) (PEG)-based systems, play an essential role in biomedical applications due to their biocompatibility and tunable surface properties, which improve blood compatibility and reduce biofouling. Beyond biomedical uses, PEG and PEG-supported catalysts have become valuable in organic synthesis because of their hydrophilicity, broad solubility, low toxicity and ease of functionalization, aligning well with green chemistry principles. This review summarizes key PEG-assisted synthetic methodologies for organophosphorus compounds including dialkyl/aryl phosphonates, α-amino phosphonates and α-hydroxy phosphonates as well as PEG-catalyzed routes for diverse heterocyclic frameworks. These include coumarins, acylals, indazole-triones, dihydropyrimidinones, oxadiazoles, thiadiazoles, pyrroles, bis(indolyl)alkanes, bis(pyrazolyl)methanes and xanthenes. PEG-based protocols typically offer mild conditions, shorter reaction times, high yields and simplified purification. Overall, incorporating Brønsted or Lewis acidic moieties into PEG matrices provides efficient, recyclable and environmentally benign catalytic systems that support sustainable organic synthesis and combinatorial chemistry.
Copyright (c) 2025 Babu Pejjai, M. Varalakshmi, P. Sreevani, K. Jamuna, Reddi Mohan Naidu Kalla https://creativecommons.org/licenses/by/4.0
A Comprehensive Review on Pyrazole Derivatives as Inhibitors for Iron Protection in Acidic Media: From Molecular Interactions to Corrosion Control
Corrosion in industrial systems represents a major economic and technical challenge, resulting in annual global losses amounting to several billions of dollars. To mitigate the severe economic and structural impacts of corrosion, researchers are developing efficient and environmentally acceptable inhibitors for metallic materials. Both organic and inorganic inhibitors have been extensively studied for their ability to retard metal degradation in aggressive environments through surface adsorption or passive film formation. Laboratory research had already employed various methods, together with weight loss (WL), potentiodynamic polarisation (PDP) and electrochemical impedance (EIS), to address the issue by 1995. These techniques were implemented through experiments. Atomic force spectroscopy (AFM), scanning electron microscope (SEM) and energy dispersive spectrum (EDX) also utilised as supportive evidence. A focus was placed on organic inhibitors containing heteroatoms as well as extracts/oils from plants. This comprehensive review aims to summarize the recent research status of the compounds containing pyrazole moiety as corrosion protectors for Fe metal in a hydrochloric acid (HCl) environment. There are literature data on corrosion inhibitors that contain these pyrazole derivatives that are used in acid solutions to protect steel. In addition to organic-metal ion complexes, compounds with pyrazole moieties adsorb on metallic surfaces by physical or chemical processes. In general, pyrazole molecules are capable of suppressing both anodic and cathodic corrosion. In the majority of the literature, researchers used the Gaussian 09 program to compare DFT theoretical results with experimental findings.
Copyright (c) 2026 PUNITHA N, SIVAKUMAR A, PARVATHI PRIYA A, ANITHA M, THAMIZHANBAN A https://creativecommons.org/licenses/by/4.0
Impact of Phenolic Removal on the Molecular and Functional Properties of Sunflower Seed Cake Proteins
Sunflower seed cake (SSC), the major by-product of oil extraction, is considered an under utilised protein resource due to its abundance. The nutritional quality and functionality of protein fractions in SSC are negatively affected by phenolic compounds. This study compared the functional and nutritional properties of phenolised and dephenolised protein fractions. Dephenolisation using ethanol extraction reduced the total phenolic content significantly and improved the purity and yield of proteins. Significant improvements were recorded in functional traits: water-holding capacity, oil-holding capacity, emulsifying activity and foaming capacity, after the removal of phenolics. Nutritionally, dephenolised fractions had higher purities and yields due to exposure of active sites that were being held internally within phenolic complexes. Of all fractions, globulin and albumin elicited better functional and nutritional performance upon dephenolisation. Overall, these findings confirm dephenolisation as an appropriate pretreatment to enhance protein functionality in SSC, supporting its application in sustainable food formulation and protein-enriched products.
Copyright (c) 2026 Pooja Vartiya, Piyush Kashyap https://creativecommons.org/licenses/by/4.0
Design and Fabrication of CsSnI3 Electrodes with 2D Perovskite (BA2SnI4)-Enhanced PVDF-HFP Gel Polymer Electrolytes for Advanced Solid-State Supercapacitor Devices
In this study, a novel symmetric solid-state supercapacitor was fabricated by integrating lead-free CsSnI3 perovskite electrodes with a 2D Ruddlesden-Popper (BA2SnI4)-reinforced PVDF-HFP/NaPF6 gel polymer electrolytes (GPEs). Composite GPEs were prepared via a solution-casting method with varying BA2SnI4 contents (0-20 wt.%) to enhance ionic conductivity, mechanical flexibility, and interfacial stability. Among the prepared samples, the optimized PNPS3 electrolyte containing 15 wt.% BA2SnI4 exhibited the highest ionic conductivity of 1.12 mS cm–1 and lowest bulk resistance (92 Ω), attributed to the formation of efficient ion-hopping pathways and reduced polymer crystallinity. The structural analyses confirmed the successful incorporation of layered BA2SnI4 nanosheets and the formation of highly crystalline orthorhombic black-phase CsSnI3 electrodes. With an energy density of 25.8 Wh kg–1, a power density of around 500 Wh g–1, a low IR drop (0.042 V), an equivalent series resistance of 4.8 Ω and a charge transfer resistance of 12.6 Ω, an optimized symmetric CsSnI3/PNPS3/CsSnI3 devices produced a high specific capacitance at 186 F g–1 at 1 A g–1. After 5000 cycles, the device showed outstanding cycling stability, maintaining 92% with its initial capacitance with a coulombic efficiency of >97%. The composite electrolyte membrane sustained over 1000 bending cycles, confirming its mechanical robustness for flexible applications. The enhanced electrochemical performance is attributed to the synergistic coupling between conductive CsSnI3 electrodes and the layered BA2SnI4-reinforced polymer matrix, which promotes rapid Na+ transport, stable interfaces and suppressed degradation. For next-generation energy storage devices, this work offers an efficient method for developing flexible, high-energy-density and eco-friendly solid-state supercapacitors.
Copyright (c) 2026 Nidhi Yadav, Navneet Kumar, Mrinmoy Kumar Chini https://creativecommons.org/licenses/by/4.0
Influence of Calcium Doping on the Structural, Vibrational and Optical Properties of Nickel Ferrite
Calcium-doped nickel ferrite (Ni1-xCaxFe2O4, x = 0.00, 0.05, 0.10, 0.15, 0.20) nanoparticles were synthesised using citric acid assisted sol-gel auto combustion method. X-ray diffraction (XRD) analysis confirmed the formation of a cubic spinel structure with single phase. Crystallite size obtained from Scherrer equation is in the range of 21 to 16 nm. An increase in lattice constant from 8.336 to 8.353Å with calcium doping is observed. FTIR spectra indicated typical metal-oxygen bond vibrations with absorption band located near at 600-400 cm–1. Raman spectra revealed significant changes in vibrational modes (T2g(1), Eg, T2g(2), T2g(3) and A1g(1)) due to the calcium doping. Morphological studies using SEM displayed a uniform grain growth with small agglomeration of nanoparticles. Grain size calculated from intercept method was 32.57 nm for bare nickel ferrite and 31.5 nm for Ca doped nickel ferrite (x = 0.10). TEM analysis revealed uniformly shaped nanoparticles, while the corresponding selected area electron diffraction (SAED) patterns confirmed the high crystallinity and phase purity of the synthesized samples. The optical absorption characteristics were examined using UV-Vis spectroscopy and Tauc plot analysis yielded band gap values between 1.74 and 1.78 eV. These findings demonstrate that calcium doping markedly influences the structural, vibrational, morphological and optical properties of nickel ferrite nanoparticles.
Copyright (c) 2026 Dube Punam B.; Yogesh Uabale, Tukaram Saraf, Dilip Garud, K .M. Jadhav https://creativecommons.org/licenses/by/4.0
Hydrothermal Synthesis, Characterization and Biocompatibility Study of Thermally Modified Hydroxyapatite Nanoparticles
The hydrothermal synthesis of hydroxyapatite nanoparticles (HANPs) followed by comprehensive characterization using XRD, SEM, TEM, XPS, FTIR, Raman spectroscopy, and cytotoxicity analysis, enabling systematic evaluation of the effects of hydrothermal processing and post-synthesis heat treatment on the structural properties and biological response of HANPs were carried out. In this work, calcium nitrate tetrahydrate, ammonium dihydrogen phosphate, and ammonia solution were used as precursors. The synthesized HANPs were subsequently heat-treated at 200 ºC, 300 ºC and 400 ºC, and the treated samples were evaluated for phase composition, structural morphology and cytotoxicity. The synthesized HANPs exhibited a hexagonal crystal structure with an average crystallite size of 24.87 nm and the cytotoxicity results confirmed their biocompatibility. These structural and biological characteristics indicate that HANPs prepared through this method are promising biomaterials for potential biomedical applications, while the synthesis approach remains simple and cost-effective.
Copyright (c) 2026 Amol B. Chavan, SANJAYKUMAR S. GAWADE, PARVEJHA S. MALDAR https://creativecommons.org/licenses/by/4.0
Hydrochemical Characteristics and Sustainable Quality Assessment of Reservoir Water in the Junagadh District of Saurashtra Peninsula, India
Freshwater is an important natural resource for sustaining human life. The study explores the hydrochemical characteristics, water quality status and irrigation suitability of 13 surface-water reservoirs in the Junagadh District of Saurashtra Peninsula, Gujarat state, India, in pre-monsoon 2025. APHA (2017) protocols and standard values of WHO-2017 and BIS-2012/2015 were used throughout the analysis. In water quality index (WQI), 84.62% of the samples fall within the good category and 15.38% within the excellent category for domestic purposes. Sodium adsorption ratio (SAR), the sodium percentage (Na%) and residual sodium carbonate (RSC) were evaluated for irrigation suitability. In the USSL plot, most samples were in the C2S1 category, indicating low sodium hazard; few show moderate salinity. In Piper diagram, Ca2+–Mg2+–HCO3– and Ca2+–Mg2+–Cl– are dominant facies. Rock weathering is a geochemical process primarily identified by the Gibbs diagram. Based on the findings, the surface waters of Junagadh District are suitable for both domestic use and irrigation applications.
Copyright (c) 2026 pratik Chavda, Mukesh P. Chaudhari, Pranav S. Shrivastav, Chintan Somaiya, Hitesh Patel https://creativecommons.org/licenses/by/4.0
Synthesis, Structural Characterisation and Biological Evaluation of Novel Pyrimido[1,6-a]pyrimidine Derivatives Bearing Phenoxy, Phenylamino and Pyrazolyl Moieties as Potent Antimicrobial and Cytotoxic Agents
A new series of pyrimido[1,6-a]pyrimidine-based heterocycles (HP1-HP10) was synthesised and structurally characterised using FTIR, 1H/13C NMR, HRMS and elemental analysis. The key intermediate, 6-((4-chlorophenyl)amino)-8-hydroxy-2-(methylthio)-4-oxo-4H-pyrimido[1,6-a]pyrimidine-3-carbonitrile (HP1), was synthesised via base-catalysed cyclisation of ethyl 2-cyano-3,3-bis(methylthio)-acrylate with 6-amino-2-((4-chlorophenyl)amino)pyrimidin-4-ol. Subsequent nucleophilic substitutions of HP1 afforded phenoxy (HP2-4), phenylamino (HP5-7) and pyrazolo-fused (HP8-10) derivatives. The biological evaluations revealed that the compounds HP3 and HP6 exhibited significant antibacterial activity, particularly against Staphylococcus aureus and Escherichia coli, outperforming the standard drug streptomycin. HP3 also demonstrated the strongest antifungal efficacy against Candida albicans (26 mm), exceeding fluconazole. Cytotoxicity assessed via brine shrimp lethality bioassay showed that HP1 and HP5 possessed the lowest LD50 values (35 µM), suggesting promising bioactivity. Structure-activity relationship (SAR) analysis highlighted the importance of electron-donating and halogenated substituents in modulating antimicrobial potency. These findings suggest that the HP1-HP10 scaffold offers a viable platform for further medicinal chemistry development. Molecular docking with AutoDock Vina revealed strong interactions of the tested ligands with the C. albicans protein target. Fluconazole, used as the reference, showed a binding affinity of -7.3 kcal/mol via hydrogen bonds with Thr411 and Glu70, while HP9 demonstrated the highest affinity (-9.3 kcal/mol) through hydrophobic contacts with Phe52, Trp54 and Glu70, followed by HP8 (-9.2 kcal/mol) and HP4 (-9.0 kcal/mol). Several ligands, including HP5, HP10 and HP2, formed multiple hydrogen bonds with active-site residues, while HP6 and HP7 exhibited strong nonpolar interactions. Low RMSD values (0.678 Å) confirmed reliable binding poses.
Copyright (c) 2026 Vasant M. Dhumal, Kalimoddin I. Momin, Vishwas G. Mane, Pravin R. Jagtap, Sharad P. Panchgalle, Vijaykumar S. More https://creativecommons.org/licenses/by/4.0
Design, Synthesis and in silico Studies of Pyrazoline-based Compounds as Anticancer Inhibitors
In this work, few new pyrazoline derivatives Py1-Py5 were synthesised, characterised and their potential as EGFR kinase inhibitors was assessed. The target compounds were synthesized via Claisen-Schmidt condensation, followed by cyclization of the resulting chalcones using thiosemicarbazide. The anticipated chemical frameworks were confirmed by structural elucidation utilizing IR, 1H NMR, 13C NMR and HRMS studies. All the derivatives showed substantial binding affinities in molecular docking analysis using AutoDock Vina against EGFR kinase (PDB ID: 3POZ). Compound Py3 exhibited the highest docking score (-10.2 kcal/mol), surpassing the co-crystallized ligand O3P (-10.0 kcal/mol) and demonstrated interactions with key EGFR inhibitory residues, including Lys50, Thr95, Met98 and Val131. ADMET projections indicated low toxicity, excellent pharmacokinetic characteristics and synthetic accessibility. Furthermore, compound Py2 had the lowest IC50 value (44.47 µg/mL) in an in vitro cytotoxicity screening against MCF-7 breast cancer cells using the MTT test, indicating considerable activity. The structure-activity relationship analysis suggested that the presence of electron withdrawing substituents, especially chloro and nitro groups, enhances the cytotoxicity activity.
Copyright (c) 2026 Kumud Bhendarkar, Deepali Wanode, Pramod Khedekar https://creativecommons.org/licenses/by/4.0