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
Determination of Stability Constants of Mixed Ligand Complexes of Tricine and Amino Acids with Cd(II) by Potentiometric Titration Method
A potentiometric titration technique has been used to determine the stability constants for the various complexes of Cd(II) with tricine (T) as primary ligand and amino acids (L) as secondary ligand in aqueous solution at 25 °C and ionic strength of I = 0.1 M (NaNO3). The relative stabilities of the ternary complexes are compared with those of the corresponding binary complexes and explained in view of their Δ log K values. Finally, species distributions in solution for all complexes were also evaluated.
Copyright (c) 2026 https://creativecommons.org/licenses/by/4.0
Functionalization of Silica Coated on Iron Sand Magnetic Material with Diethylenetriamine
Diethylenetriamine (DETA) functionalized silica coated on magnetic material of iron sand (MM@SiO2–DETA) has been synthesized by sol–gel method. Synthesis was carried out by coating magnetic material of iron sand as the core with diethylenetriamine–modified silica using sodium silicate solution and N1–(3–trimethoxysylilpropyl)diethylenetriamine (TMPSDETA) as silica and diethylenetriamine group sources, respectively. Several variations of mole ratio of silica to DETA at a constant weight of magnetic material were examined to evaluate the effect of the coating agent amount on the properties of MM@SiO2–DETA. MM@SiO2–DETA was characterized with Fourier transform infrared spectrophotometer, X-ray diffraction, scanning electron microscope with energy dispersive spectroscope (SEM–EDX), vibrating sample magnetometer and thermal gravimetric analysis. Stability test of product toward acidic solution and the effect of mole ratio of SiO2 and DETA on adsorption of Au(III) also evaluated. The characterization results indicated that SiO2 and DETA groups were successfully attached to the surface of magnetic material to form MM@SiO2–DETA. Characteristic bands of the vibration of propyl and amino groups derived from DETA; indicating that DETA was successfully reacted with MM@SiO2. Coating of magnetic material with SiO2 exhibits the decrease in Ms up to 38.2 emu/g and 23.5 emu/g after coating with SiO2–DETA. Thermalgravimetric analysis indicate thermal stability of the resulted product of MM@SiO2–DETA (1:1) up to 350 °C. Dissolution by acid solution can be diminished by coating magnetic material with silica. Gold(III) adsorption capacity of MM@SiO2–DETA (1:0.5), MM@SiO2–DETA (1:1) and MM@SiO2–DETA (1:2) are found to be higher than 92 %.
Solvent Extraction of Niobium from Oxalic Acid-Sulphuric Acid Medium Using Furfuryl Thioalcohol: Thermodynamic and Mechanistic Investigations
Solvent extraction equilibria of niobium(V) from aqueous acetic-sulphuric acid solutions with furfuryl thioalcohol (FTA) dissolved in kerosene and the stripping were investigated. Results showed that proposed media can significantly improve the extraction efficiency of niobium. The distribution coefficients were significantly depends upon the media concentrations of oxalic-sulphuric acid and FTA in organic phase. Extraction efficiency (95.80%) was found from aqueous phase of 1.6 mol L–1 C2H2O4-0.6 mol L–1 H2SO4 media with 10% (v/v) FTA dissolved in kerosene. In addition to this, extraction mechanism of niobium was proposed. On the basis of thermodynamics analysis and values of ΔH and ΔS, extraction reaction of niobium was exothermic. Dielectric constants of different diluents used for the preparation of organic phase and its significant role on extraction efficiency of niobium have been studied. In the stripping process, the ability to strip the niobium from organic phase is H2SO4 > HNO3 > HCl solutions.
Copyright (c) 2026 Jivan Kondre, Dinesh Pund https://creativecommons.org/licenses/by/4.0
Comparative Phytochemical Screening by GC-MS and Assessment of Biological Activities of Leaves, Stem and Root of Costus igneus
Costus igneus (insulin plant), is among the important medicinal plant known for its diverse medicinal properties; in particular, to manage blood glucose levels. The present study is a comparative analysis of phytochemical composition and pharmacological activities of leaves, stem and root of insulin plant through FTIR, GC-MS analysis, DPPH radical scavenging ability, protein denaturation inhibition and in vitro α-amylase inhibitory activity. The present study aimed to evaluate the antioxidant and anti-inflammatory potential of different plant parts. Among the extracts tested, the leaf extract exhibited the highest α-amylase inhibitory activity, showing efficacy comparable to that of the standard drug acarbose. The leaf extract exhibited the highest DPPH radical scavenging activity, reaching maximum inhibition at 100 µg/mL. In the protein denaturation assay, the stem extract showed anti-inflammatory activity comparable to salicylic acid and second only to the leaf extract. Phytochemical analysis revealed the presence of diverse bioactive compounds in all plant parts, with the root containing the highest concentration and greatest phytochemical diversity. While previous studies have largely focused on the leaves, the present findings demonstrate that the stem and root also possess considerable therapeutic potential, expanding their prospects for healthcare and related industrial applications.
Copyright (c) 2026 Aashna Sinha, Nishesh Sharma, Ajay Singh, Shanti Bhushan Mishra, Nitin Kumar https://creativecommons.org/licenses/by/4.0
Simple and Selective Synthesis of Critical α-Anomer Impurity of SGLT2 Inhibitors: Empagliflozin, Dapagliflozin and Canagliflozin
The present study focuses on the selective synthesis of α-anomer impurities in SGLT2 inhibitors, namely empagliflozin, dapagliflozin and canagliflozin. Sodium‑glucose cotransporter‑2 (SGLT2) inhibitors are very important medication used for the treatment of type 2 diabetes. However, their safety profiles and therapeutic efficacy may be impacted by the existence of isomeric impurities. Herein, a simple and effective synthetic method is given to obtain these crucial α-anomers using aryl halides with C1-glycosyl halides using zinc powder, nickel(II) chloride hexahydrate and 4,4'-dimethoxy-2,2'-bipyridine in good yields. The obtained results serve as a foundation for standardizing quality control procedures and highlight the significance of thorough impurity profiling in pharmaceutical development. In addition to improving knowledge of SGLT2 inhibitors, this work advances the larger endeavor of guaranteeing patient safety through strict pharmaceutical procedures.
Copyright (c) 2026 Nandyala Malyadri Reddy, K.R.S. Prasad, N. Ravi Shekar Reddy, Katam Reddy Vinod Kumar Reddy, G. Pavana Kumari, Naveen Mulakayala https://creativecommons.org/licenses/by/4.0
Seasonal Dynamics of Jarosite-Rich Residue Crystallinity and Its Implications for Heavy Metal Mobility, Bioavailability and Crop Uptake in Semi-Arid Agricultural Soils
Jarosite residue, a secondary sulphate mineral prevalent in acid mine drainage (AMD) systems and hydrometallurgical zinc-processing wastes, serves as a transient repository for heavy metals such as lead (Pb), arsenic (As), cadmium (Cd) and zinc (Zn). However, its stability is profoundly influenced by the seasonal environmental fluctuations. This study reports the crystal-chemical transformations of jarosite rich industrial waste across wet (monsoon) and dry seasons, elucidating their ramifications for heavy metal mobility, soil contamination, crop bioaccumulation and human health risks. Soil and waste samples were collected from a jarosite residue dump (site A), adjacent agricultural soil (site B) and a reference site (site C) during peak dry (March 2025) and wet (July 2025) seasons. Analyses encompassed physico-chemical properties (pH, EC, organic carbon, CEC), X-ray diffraction for mineralogy, ICP-MS for total and bioavailable metals, BCR sequential extraction for speciation, batch dissolution experiments simulating seasonal conditions, crop metal accumulation in wheat and maize, bioaccessibility assessments and pilot remediation trials using lime, biochar and bentonite. Results revealed heightened jarosite residue dissolution and reduced crystallinity (from 0.87 to 0.80) in the dry season, fostering transformation to goethite and anglesite, with Pb and As shifting from residual (65-75%) to labile fractions (45-55%). Bioavailable Pb and As at site A surged from 5.59 and 2.08 mg/kg (wet) to 19.52 and 7.74 mg/kg (dry), respectively. Batch experiments confirmed amplified metal release (up to 70% Pb, 54% As) at elevated temperatures (45 ºC) and pH 7.5. Crop grains from site B exhibited elevated accumulation (e.g. 2.5 mg/kg Pb in wheat), yielding hazard quotients exceeding 1 for children, indicating non-carcinogenic risks. Remediation amendments reduced bioavailable metals by 55-65%, enhancing pH and CEC. These findings underscore the vulnerability of semi-arid mining ecosystems to seasonal dynamics, encouraging tailored waste management and bioremediation strategies to mitigate contamination and foster sustainable agricultural practices in affected regions.
Copyright (c) 2026 Vaseem Akhtar, Kirti Mohan Sharma, Dinesh Kulhary https://creativecommons.org/licenses/by/4.0
Green Synthesis of Spiropyranone 3-Aryl-4-Methylcoumarin Derivatives using Carbonyldiimidazole
A series of spiropyranone 3-aryl-4-methylcoumarin derivatives have been synthesized from monospiro-2-hydroxy acetophenone in a novel and efficient green method using imidazolyl intermediates and inorganic base. Imidazolyl intermediates were in turn generated by grinding the respective phenylacetic acid along with carbonyldiimidazole (CDI). Similarly, monospiro-2-hydroxy acetophenone derivatives were prepared selectively by avoiding formation of bis derivatives following literature procedure. The titled compounds were purified by preparative TLC technique and were characterized by IR, 1H NMR, 13C NMR as well as mass spectral methods.
Spectroscopic Structural Elucidation and Molecular Docking Studies of Newly Isolated Rhamnose Containing Hexaoligosaccharide from Mango Honey: Implications for Wound Healing Activity
A novel rhamnose-containing oligosaccharide, magnorhamnose (C41H72N2O30), was isolated from the chloroform extract of mango honey using silica gel column chromatography with chloroform and methanol as the mobile phase. The honey sample was extracted using a modified method involving acetylation followed by chloroform extraction, which facilitated the isolation of the oligosaccharide fraction. The isolated compound showed positive results in the phenol-sulphuric acid, Feigl and Morgan-Elson tests, confirming the presence of carbohydrate moieties along with N-acetyl-containing monosaccharide units. Based on these structural characteristics, PASS analysis was performed to predict its potential biological activities. The compound exhibited promising antimicrobial and antifungal activities with Pa values of 0.751 and 0.740, respectively, indicating its possible therapeutic relevance. To further support these predictions, molecular docking studies were carried out against five proteins associated with wound-healing activity, namely 1FLT, 1Q7D, 2AZ5, 6Y8M, and 6B8Y. Magnorhamnose demonstrated favorable binding affinities with docking energies of -8.0, -5.2, -7., -5.6 and -5.6 kcal/mol, respectively. The combined findings from phytochemical characterization, PASS prediction, and molecular docking analysis suggest that magnorhamnose possesses potential antimicrobial and wound-healing properties, warranting further experimental investigation.
Copyright (c) 2026 Akanksha Yadav, Aparna Sharma, Ranvijay Pratap Singh, Shashi Bala https://creativecommons.org/licenses/by/4.0
Effect of Substituents at α- and β-Carbon Atoms on β-Elimination Reactions of N-Alkyl Pyrazoles: A Theoretical Approach
The present study investigates the effect of substituents at the α- and β-carbon atoms on the β-elimination reactions of N-alkyl pyrazoles using density functional theory (DFT). Five elimination pathways involving different substituent combinations, namely hydrogen, methyl and ethyl groups, were examined in detail to evaluate their influence on reaction energetics and transition-state characteristics. N-Ethyl pyrazole, N-sec-butyl pyrazole, N-tert-butyl pyrazole and N-tert-pentyl pyrazole were selected as model reactants, which upon β-elimination yielded the corresponding alkene along with pyrazole as the common product. The variations in ΔH values are observed among the five reactions. Substitution with all methyl group has significant effect on activation energy and energy of reaction. Interestingly, this study reveals that methyl and ethyl group have negative inductive effect on α- and β-carbon atoms. The results obtained in this work align well with the previous reported experimental kinetic study and demonstrates improved accuracy as compared to semi-empirical study. Moreover, this study sheds light on the mechanistic aspects of β-elimination reactions of N-alkyl pyrazoles and enhances academic knowledge on the effect of methyl and ethyl group in organic molecules.
Copyright (c) 2026 Sanjeev Kumar Mishra, Jyoti Tyagi https://creativecommons.org/licenses/by/4.0
Computational Design, Synthesis and Biological Evaluation of Some Novel 1H-Pyrrolizine Carboxylic Acid Derivatives as Anticancer Agents
Licofelone is a 1H-pyrrolizine carboxylic acid based dual COX/5-LOX inhibitor, emerges as a promising therapeutic candidate due to its ability to simultaneous interference of both inflammatory pathways, but its clinical translation is restricted by its poor pharmacokinetics. The current research aims to design novel 1H-pyrrolizine carboxylic acid derivatives with the intent to improve the pharmacokinetics and explore their anticancer potential. The docking analysis of the designed analogues showed potent binding with COX-2, 5-LOX and some other anticancer targets, especially indoleamine 2,3-dioxygenase-1 (IDO1), in comparison with parent molecule. A synthetic procedure was developed and optimised for the synthesis of designed compounds followed by assessing their anticancer potential by performing an MTT assay. The obtained results have concluded that the designed licofelone-derived pyrrolizine analogues revealed that structural modifications with different amino acid conjugates significantly influenced their anticancer activity with compound 8b and 8c exhibited the most potent antiproliferative activity against PANC-1 cells with IC50 values of 1.7 ± 0.2 µM and 1.4 ± 0.05 µM, respectively. These molecules can be further used to develop novel anticancer therapeutics post preclinical and clinical validation.
Copyright (c) 2026 Subhash Chander, Karan Goel, Katarzyna Wanke, Mateusz Kciuk, Renata Kontek, Thakur Gurjeet Singh, Somdutt Mujwar https://creativecommons.org/licenses/by/4.0
Design, Synthesis, Molecular Docking Studies and Biological Evaluation of Novel Imidazole–1,2,3-Triazole Hybrid Derivatives as Anticancer and Antimicrobial Agents
The development of multifunctional heterocyclic hybrids offers a promising strategy for novel therapeutic discovery. In this study, a series of imidazole–triazole derivatives incorporating a 6-nitrobenzo[d][1,3]dioxole moiety were designed and synthesised and their structures were confirmed by IR, NMR and mass spectrometry. The synthesised compounds were evaluated for anticancer activity against MCF-7 cells, cytotoxicity toward NIH/3T3 normal cells and antimicrobial activity against selected strains. Among them, compound 6f displayed the highest cytotoxic potency, while compounds 6d, 6e and 6i also demonstrated significant activity. Structure–activity relationship studies indicated that both electronic and steric properties of substituents strongly influence biological activity, with electron-withdrawing groups generally enhancing anticancer potency. Molecular docking studies against the EGFR tyrosine kinase domain (PDB ID: 6LUD) revealed favourable ligand–protein interactions and compound 6f exhibited the highest binding affinity with a docking score of -9.4 kcal/mol and hydrogen bond interaction with SER797. The docking protocol was validated with an RMSD value of 1.12 Å using the co-crystallised ligand osimertinib. The obtained results suggest that these imidazole–triazole hybrids may serve as promising lead molecules for further optimisation and biological investigation as potential anticancer agents.
Copyright (c) 2026 Potharaju Sunil Kumar, Rambabu Bhukya, Goli J. Rupasree, Nampally Rajitha, Nalaparaju Nagaraju, Ramchander Jadhav https://creativecommons.org/licenses/by/4.0
Green Synthesis, Bioevaluation and Molecular Docking Studies of a Novel Sulphone-Derived Schiff Base Ligand and its Metal(II) Complexes
A Schiff base ligand was synthesised via the condensation reaction of 4,4'-sulfonyldianiline and furfuraldehyde using cashew nut shell liquid (CNSL)-derived anacardic acid, which served as an environmentally benign and naturally efficient catalyst under solvent-free conditions. The resulting Schiff base was subsequently reacted with Co(II), Ni(II), Cu(II) and Zn(II) acetate precursors to produce the corresponding metal complexes. The widespread utilisation of organic solvents poses a significant environmental concern because of the generation of hazardous byproducts. The increasing focus on sustainable synthetic methodologies has accelerated the use of solvent-free green catalytic systems as an attractive alternative to conventional protocols. These methods reduce solvent usage, limit waste generation and improve process sustainability. The structural and coordination characteristics of the synthesised ligand and its metal complexes were established using UV-Visible, FT-IR, 1H NMR, 13C NMR, mass spectrometry and scanning electron microscopy (SEM). The synthesized ligand and its metal complexes were evaluated for antimicrobial activity against E. coli, S. aureus and C. albicans using the agar well diffusion method. The tested compounds exhibited appreciable antimicrobial activity against the selected microorganisms. The Schiff base ligand and its Cu(II) complex were further assessed for cytotoxicity against the MCF-7 human breast cancer cell line using the MTT assay. Molecular docking of the Cu(II) complex with the HER2 receptor revealed favourable binding interactions, supporting its potential biological significance.
Copyright (c) 2026 KRISHNA MOORTHY C https://creativecommons.org/licenses/by/4.0
Isolation, Structural Characterisation and Antifertility Assessment of a Novel Flavonol Glycoside from Rivea hypocrateriformis
The aim of this study was to identify and characterise a novel flavonoid glycoside, hypocroside (compound 1), isolated from Rivea hypocrateriformis and evaluate its antifertility activity. The ethanolic extract of the aerial parts of R. hypocrateriformis was fractionated by chromatographic techniques, and the structure of the novel compound was elucidated using 1H NMR, 13C NMR, mass spectrometry, TLC and HPLC analyses. The ethyl acetate fraction (FERH) and the isolated compound (compound 1) were selected from the crude extract for biological evaluation. Their antifertility activity was assessed in rats using anti-implantation, estrogenic and anti-estrogenic assays. FERH and compound 1 exhibited anti-implantation activity at doses of 100 and 200 mg/kg body weight and 12.50 and 25 mg/kg body weight, respectively. Both treatments exhibited significant anti-estrogenic activity and increased uterine weight in immature ovariectomised rats. The reduction in the number of implantation sites in female rats confirmed the antifertility activity of compound 1 and identified it as a promising antifertility agent with anti-estrogenic potential. Molecular docking analysis examined the binding of compound 1 with the target protein. Compound 1 formed hydrogen bonds with PHE337 (2.63 Å), GLN414 (2.57 and 2.38 Å), ASN407 (2.39 Å), SER341 (2.34 Å) and ASP411 (2.68 Å). The molecular docking results and the in vitro anti-estrogenic activity support the role of compound 1 as an inhibitor of the estrogen receptor.
Copyright (c) 2026 S.S. GODIPURGE, PADMAJA M T, B.M. BASAVARAJA PATEL, S. Yallappa, BASAVARAJ S. HUNGUND, M.N. ANUSHA, P.H. SUNITHA https://creativecommons.org/licenses/by/4.0
Electrochemical Synthesis of 3-(Het)aryl-5-methylthioisothiazoles from β-Oxodithioesters via β-amino-α,β-unsaturated dithioesters
In this study, an efficient and sustainable electrochemical strategy for the synthesis of 3-(het)aryl-5-methylthioisothiazoles from readily accessible β-oxodithioesters is described. The protocol proceeds via a highly regioselective condensation of β-oxodithioesters with ammonium acetate to generate β-amino-α,β-unsaturated dithioesters, which undergo intramolecular oxidative cyclisation mediated by electrochemically generated iodine. A catalytic amount of tetra-n-butylammonium iodide serves as the iodine source, while constant-current electrolysis was carried out using reticulated vitreous carbon (RVC) as the anode and platinum as the cathode. This electrochemical approach provides an operationally simple and environmentally benign alternative to conventional oxidative cyclisation methods by eliminating the requirement for stoichiometric chemical oxidants and significantly reducing waste generation. This method unveils an attractive protocol for the synthesis of isothiazoles and overcomes limitations of traditional methods such as need of stoichiometric amounts of oxidants and generation of waste.
Copyright (c) 2026 UMASHANKARA MUDDEGOWDA https://creativecommons.org/licenses/by/4.0
Design, Synthesis and Characterisation of New Trifluoroethyl Dihydroquinoxaline Carboxylate Amino Derivatives and Evaluation of their Biological Activities
In this work, a series of novel 2,2,2-trifluoroethyl-1-methyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylate amino derivatives (10a-v) was synthesised and their structures were confirmed by 1H NMR, IR and mass spectral analysis. The synthesised quinoxaline derivatives were screened for antibacterial and anticancer activity. The antibacterial activity results showed that derivatives 10c, 10e, 10f, 10h, 10n, 10o, 10p, 10t and 10u had excellent antibacterial activity against all the tested bacterial strains, namely Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Bacillus subtilis. The anticancer activity of the derivatives was evaluated against two human cancer cell lines, MCF-7 and HepG-2. The results showed that derivative 10m exhibits more potent activity compared to the standard drug erlotinib, while the remaining four compounds, 10i, 10j, 10k and 10l, show activity almost comparable to that of the standard drug. The molecular docking studies also support the in vitro anticancer activity results.
Copyright (c) 2026 Srinivas Bandari Srinivas https://creativecommons.org/licenses/by/4.0
Synthesis of Triazolylazetidinones as Promising Antitubercular Agents: Computational and Experimental Validation Targeting Polyphosphate Kinase 2
A series of novel 1,2,4-triazole-azetidin-2-one hybrids (A1-A12) were designed and synthesised as potential anti-tubercular agents. The compounds were synthesised via Schiff base formation followed by cyclocondensation reactions. The compounds were studied as anti-tubercular agents against polyphosphate kinase 2 (PPK2), an enzyme involved in nucleotide regulation in Mycobacterium tuberculosis. A three-dimensional model of PPK2 was generated and examined by molecular dynamics studies. Docking studies indicated favourable interactions of some compounds with amino acid residues ASN131, GLU136, LYS75 and ARG127 in the active site of PPK2, supporting their possible role as PPK2 inhibitors. ADMET simulation analysis revealed favourable physico-chemical and pharmacokinetic parameters, satisfying the criteria for oral drug-likeness. The anti-tubercular activity of compounds A1-A12 was evaluated against M. tuberculosis H37Rv using the minimum inhibitory concentration (MIC) method. Compounds A11 and A12 exhibited the highest activity with MIC values below 7.81 μg/mL, while the remaining derivatives showed moderate to weak activity. Cytotoxicity studies on Vero cells demonstrated concentration-dependent effects, and IC50 values indicated acceptable selectivity for compounds A1 and A12. Acute oral toxicity studies in mice established an LD50 value of 300 mg/kg. Histopathological examination of major organs revealed no significant structural changes at tolerated doses.
Copyright (c) 2026 Vijaya Jyothi Mallela, Triveni, Vijaya Bhaskar Kuruba, Azger Dusthackeer Vijayan Nynar, Naresh Babu Chilamakuru https://creativecommons.org/licenses/by/4.0
Structural, Spectroscopic, Quantum Chemical and Molecular Docking Studies on 2-Aminopyridinium Dihydrogen Phosphate: A Potential Multi-Target Bioactive Molecule
Pyridine-based compounds constitute an important class of molecules with broad pharmaceutical relevance owing to their diverse biological activities. Among these, 2-aminopyridine is widely used as a versatile precursor for the construction of heterocyclic frameworks. This work describes the growth of a proton-transfer single crystal, 2-aminopyridinium dihydrogen phosphate (2APDHP), using the slow solvent evaporation technique. Single-crystal X-ray diffraction confirmed that the crystal belongs to the monoclinic system. Structural optimization was carried out at the HF and DFT levels with the 6-311++G(d,p) basis set, providing detailed information on the molecular geometry, bond distances and bond angles. The electronic characteristics were examined through frontier molecular orbital calculations. Experimental FT-IR and Raman spectra were interpreted with the aid of theoretical vibrational calculations, yielding close agreement between the calculated and observed frequencies. Molecular docking was performed to examine the interaction of 2APDHP with α-synuclein of Parkinson’s disease, 6-hydroxymethyl-7,8 dihydropteroate synthase from Mycobacterium tuberculosis and the SARS-CoV-2 main protease.
Copyright (c) 2026 Thangarasu S, Murugan A https://creativecommons.org/licenses/by/4.0
In vitro Antioxidant Activity and Phytochemical Profiling of Methanolic Extract of Lemna minor
The present study investigated the in vitro antioxidant potential of methanolic extracts of Lemna minor and characterised its phenolic and flavonoid constituents using liquid chromatography-mass spectrometry (LC-MS) and high-performance liquid chromatography (HPLC). Antioxidant activity was evaluated using phosphomolybdenum total antioxidant capacity (TAC), Folin-Ciocalteu total phenolic content (TPC), ferric reducing antioxidant power (FRAP), 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging and 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical-scavenging assays, with L-ascorbic acid employed as the reference standard. The methanolic extract exhibited a total antioxidant capacity of 16.24 ± 6.00 mg AAE/g extract and a total phenolic content of 34.00 ± 5.43 mg GAE/g extract. The extract demonstrated strong free radical-scavenging activity, with EC50 values of 0.77 ± 0.04 mg/mL for the DPPH assay and 2.00 ± 0.08 mg/mL for the ABTS assay. LC-MS analysis identified several bioactive phenolic acids and flavonoids, including p-coumaric acid, ferulic acid, catechin and naringenin, which were subsequently confirmed by HPLC. The extract was characterised by low contents of antinutritional factors such as tannins and phytates. The presence of phenolic phytochemicals as well as the in vitro antioxidant activity indicate that L. minor may be considered a promising source of plant-based functional ingredients.
Copyright (c) 2026 Shweta Sharma https://creativecommons.org/licenses/by/4.0
Bioactive Azamacrocyclic Zinc(II) Complexes: Synthesis and Characterisation
Reduction of Me8[14]diene·2HClO4 (L·2HClO4) afforded three isomeric ligands (LA, LB and LC), among which LC underwent cyanoethylation with excess acrylonitrile to form the bis-cyanoethyl derivative (LCX). Reaction of LCX with zinc(II) chloride yielded the six-coordinate complex [Zn(LCX)Cl2], which subsequently underwent axial ligand substitution with KSCN, KNO3, NaNO2, KBr and KI to produce a series of octahedral zinc(II) complexes, [Zn(LCX)(X)2] (X = NCS, NO3, NO2, Br or I). All the Zn(II) synthesised complexes were characterized using various analytical and spectroscopic techniques. Their antibacterial activity was evaluated against four selected bacterial strains and most of the complexes exhibited good antibacterial activity against the tested bacteria.
Copyright (c) 2026 Tapashi Ghosh Roy Tapashi https://creativecommons.org/licenses/by/4.0
Synthesis, Characterisation and Microbial Activity of Melia azedarach Encapsulated ZIF-8 Metal-Organic Frameworks
Zeolite imidazolate frameworks-8 (ZIF-8) is one of the most widely studied metal-organic frameworks (MOFs) due of its high stability, large surface area and excellent gas separation performance. This study reports the encapsulation of the Melia azedarach L. extract (MAZ) into zeolitic imidazolate framework-8 (ZIF-8) through a simple nanoprecipitation method. The resulting MAZ@ZIF-8 nanocomposite was characterized by powder X-ray diffraction (PXRD), Fourier-transform infrared (FT-IR) spectroscopy, and dynamic light scattering (DLS). The nanocomposite exhibited good structural stability, remaining stable for at least 25 days, indicating its suitability as a robust functional material. The antimicrobial activities of MAZ, ZIF-8 and MAZ@ZIF-8 were evaluated and compared. The enhanced stability and biological activity of MAZ@ZIF-8 suggest its potential for a wide range of biomedical and antimicrobial applications.
Copyright (c) 2026 Raju Potnuru, Gopi Mamidi, TIRUMALA SANTHOSHKUMAR SARIPALLI, Mary Shamya Arokiarajan , Achintya Kumar Mandal https://creativecommons.org/licenses/by/4.0
Design and Synthesis of Novel Hydrazone-Linked 1,2,3-Triazole-Pyrazole Derivatives: In vitro Cytotoxicity, Antimicrobial and Molecular Docking Studies
A series of novel hydrazone-linked 1,2,3-triazole-pyrazole derivatives (7a-l) were rationally designed and synthesised through an efficient multistep synthetic strategy. The key intermediates were constructed via diazotisation–azidation followed by cycloaddition to generate the 1,2,3-triazole core, which was further functionalised to afford the target hydrazone derivatives. Final compounds were evaluated for their in vitro anticancer and antimicrobial activities. Antiproliferative screening against selected human cancer cell lines revealed that compounds bearing electron-withdrawing substituents exhibited superior cytotoxicity compared to electron-donating analogues. Among the synthesised derivatives, 7d (p-Cl) and 7c (p-NO2) exhibited the lowest IC50 values against the MCF-7 cell line (0.10 and 0.55 µM, respectively), comparable to doxorubicin (0.92 µM) under the same conditions. In antibacterial assays, halogen and fluoro-substituted derivatives demonstrated comparatively improved activity, with compounds 7b, 7d, 7i and 7k showing notable potency. Antifungal evaluation revealed that nitro-, fluoro- and methoxy-substituted analogues, particularly 7c, 7e and 7f, displayed enhanced activity against the tested strains. Molecular docking studies suggested favourable binding interactions with selected biological targets. Based on the obtained results, it is concluded that hydrazone-linked 1,2,3-triazole-pyrazole hybrids act as promising scaffolds for further optimisation toward anticancer and antimicrobial applications.
Copyright (c) 2026 Potharaju Sunil Kumar, Rambabu Bhukya, Chandulal Bhukya, Nampally Rajitha, Goli J. Rupasree, Nalaparaju Nagaraju, Ramchander Jadhav https://creativecommons.org/licenses/by/4.0
Molecular Design and Characterisation of Hyaluronic Acid-Based Nanogel Sponges for Controlled Glutathione Release and Wound Healing
The development of sustainable, bio-based polymeric materials with controlled release functionality is of growing interest for advanced wound-healing applications. In this study, a hyaluronic acid (HA) based nanogel sponge scaffold incorporating glutathione (GSH) loaded chitosan nanogels was rationally designed using ionic gelation followed by freeze-drying. This green and mild fabrication strategy enabled the stabilisation of the redox-active thiol functionality of GSH while generating a hierarchically porous HA sponge architecture. Comprehensive physico-chemical characterisation using UV-diffuse reflectance spectroscopy, FTIR, differential scanning calorimetry, zeta potential analysis, dynamic light scattering, scanning electron microscopy and transmission electron microscopy confirmed successful molecular integration, preservation of functional groups, nanoscale uniformity, interconnected porosity and satisfactory thermal and colloidal stability. The scaffold exhibited a controlled, diffusion-driven swelling profile, supporting sustained moisture retention under simulated wound conditions. In vitro anti-inflammatory evaluation demonstrated concentration-dependent inhibition of bovine serum albumin and egg albumin denaturation, along with significant red blood cell membrane stabilisation, with higher concentrations approaching the activity of the reference drug. These findings demonstrate that HA-GSH nanogel sponges represent a sustainably engineered, redox-responsive polymer system capable of providing structural support, controlled molecular release and anti-inflammatory functionality. This study contributes to the advancement of bio-based polysaccharide materials and green nanogel synthesis related to health, responsible production and materials innovation.
Copyright (c) 2026 Sneha Panneerselvam, Safiq Hussain Jahir, Lisha Kumar, Kiruthika Ganesan, Renukadevi Jeyavelkumaran https://creativecommons.org/licenses/by/4.0
Reddish Orange Emitting Sm3+ Ion on Lithium Cadmium Orthophosphate Nanopowders for Solid State Lighting Applications
Sm3+-doped Li2Cd2(PO4)2 (LCP) nanopowders were prepared using solid state reaction (SSR) method. Several analytical methods were used to examine the prepared samples structural, morphological, vibrational and luminous characteristics. The XRD analysis reveals that the samples were in the orthorhombic with Pnma space group in the nanoscale. The average crystallite size for the samples were determined using Debye Scherrer’s and W-H plot methods. Surface morphology revealed an irregular stone-like clustered architecture. FT-IR and Raman spectroscopy were employed to investigate the vibrational characteristics of the samples. DRS analysis estimated optical bandgap values of 5.43 eV for the undoped sample and 5.01, 5.05, and 5.19 eV for the 0.01%, 0.05%, and 0.09% Sm3+-doped LCP samples, respectively. The photoluminescence spectrum exhibited a prominent emission at 649 nm upon excitation at 401 nm. Concentration quenching behaviour, average lifetime, quantum yield, correlated colour temperature (CCT), colour purity (CP) and colour rendering index (CRI) were systematically evaluated. The optical characteristics indicate that the developed Sm3+-doped LCP phosphors possess strong potential for application in reddish-orange light-emitting devices.
Copyright (c) 2026 Shaik Azad Basha, K. Srinivasa Rao, K. Daniel, B.V. Naveen Kumar, Sandhya Cole https://creativecommons.org/licenses/by/4.0
Pharmacological Evaluation of Anticonvulsant and Anxiolytic Effects of Mitragyna speciosa Leaf Alkaloid-Enriched Fraction through Experimental and Computational Studies
The present study aimed to evaluate the anticonvulsant and anxiolytic potential of the alkaloid-enriched leaf fraction of Mitragyna speciosa (AEMS) using experimental and computational approaches. Powdered leaves were extracted by Stas-Otto method to obtain the alkaloid-enriched fraction, followed by LC-MS and preliminary phytochemical analysis using standard methods. AEMS was administered at doses of 50 mg/kg and 100 mg/kg and its effects were assessed using in vivo models over 15 days. Statistical analysis was performed using one-way ANOVA followed by Dunnett’s test. In vitro antioxidant assays and in silico molecular docking studies were conducted to evaluate interactions with the GABAA -BZD receptor. LC-MS and phytochemical screening confirmed the presence of alkaloids, viz. mitragynine, 7-hydroxymitragynine and corynoxine B. AEMS demonstrated significant (*p < 0.05) anticonvulsant and anxiolytic activities, with the 50 mg/kg dose exhibiting greater efficacy. The antioxidant activity was reported to be comparatively lesser (IC50 = 399.93 ± 1.35 µg/mL) than the ascorbic acid standard (IC50 = 49.6 ± 6.55 µg/mL) by DPPH method. Docking studies revealed strong binding affinities for all the three compounds wherein, 7-hydroxymitragynine demonstrated profound binding affinity (-7.7 kcal/mol), comparable to diazepam (-8.8 kcal/mol), suggesting GABAergic involvement. These findings indicate that AEMS possesses significant anticonvulsant and anxiolytic activity and may be useful in managing convulsions and anxiety.
Copyright (c) 2026 Ms. Jeanne Maria Da Vitoria Lobo, Dr. Liesl Maria Fernandes e Mendonca, Dr. Arun B. Joshi, Dr. Anant Bhandarkar, Dr. Srikrishna https://creativecommons.org/licenses/by/4.0
Grindstone Assisted Synthesis of Pyrimido-Xanthene Analogues and its Antioxidant, Antidiabetic and Docking Studies
The present study aimed to synthesise a series of pyrimido-xanthene analogues via the Biginelli reaction using an eco-friendly grindstone approach and FeSO4·7H2O as an efficient catalyst. The synthesised compounds were characterized by elemental analysis, FT-IR, 1H and 13C NMR spectroscopy, and HR-MS. The newly synthesised analogues (2a-j) were subsequently evaluated for their antioxidant and antidiabetic activities. Among the tested compounds, analogue 2b exhibited the most promising antioxidant and antidiabetic potential. Furthermore, molecular docking studies were also performed to gain insights into the binding interactions and inhibition mechanism of the title compounds against the target enzymes.
Copyright (c) 2026 P. Lydia Festus Kanmani, S. Durga Devi, Palanisamy Karumalaiyan, A. Leema Rose https://creativecommons.org/licenses/by/4.0
Effect of Isolation Techniques on the Structural and Thermal Properties of Nanocellulose: A Comparative Approach
Biocompatible materials have attracted considerable interest for the development of bioactive formulations. In this study, nanocellulose was isolated from banana (Musa acuminata) rachis using three different approaches viz. acid hydrolysis (AH), TEMPO-mediated oxidation (T-cellulose) and ionic liquid treatment (I-cellulose). In acid hydrolysis, the strong acids selectively break the amorphous regions of cellulose by cleaving β-(1→4)-glycosidic bonds, leaving behind highly crystalline nanoscale cellulose particles (nanocellulose). TEMPO mediated process oxidizes surface -OH group into carboxylate groups, while ionic liquid method promotes the fiber swelling and fragmentation. The prepared nanocellulose (NC) was characterised with FTIR spectroscopy, which confirms the presence of cellulose functional groups along with the added carboxylate groups in both samples. XRD analysis revealed well-defined diffraction peaks for TEMPO-treated cellulose, characteristic of a semi-crystalline structure, whereas ionic liquid-treated cellulose exhibited a broader diffraction peak, consistent with a predominantly amorphous structure. SEM and TEM images indicating extended, high-aspect-ratio fibrils in TEMPO cellulose and shorter, uniform fibrils in ionic cellulose, both celluloses forming dense and interconnected structure. TGA and DTA exhibited a three-step decomposition pattern for all samples, with TEMPO-treated cellulose possessing the highest thermal stability.
Copyright (c) 2026 Savitha P H, Latha M S, Pradeep H K, Onkarappa H S, Virupaxappa S Betageri https://creativecommons.org/licenses/by/4.0
Phytochemical Mediated Green Synthesis of Montmorillonite Nanoclay using Aloe vera Extract: A Sustainable Approach to Nanomaterial Engineering
In this study, a phytochemical-mediated green synthesis approach was adopted to fabricate Aloe vera-modified montmorillonite nanoclay under mild aqueous conditions. The investigation focused on the ability of naturally occurring phytochemicals, namely polysaccharides, phenolic compounds and flavonoids, to function as surface-functionalising, dispersing, stabilising and intercalating agents for the structural modification of montmorillonite, eliminating the requirement for hazardous chemical modifiers. The synthesised nanoclay was characterised using XRD, FTIR, SEM, particle size distribution analysis and UV-visible spectroscopy to assess its crystal structure, morphology, particle size and surface chemistry. XRD patterns exhibited distinct changes in basal spacing and crystallinity confirmed the successful incorporation of A. vera-derived phytochemicals within the layered clay structure. FTIR analysis identified characteristic shifts in absorption bands together with spectral broadening, reflecting strong interactions between the phytochemical constituents and the montmorillonite surface. SEM micrographs depicted a less agglomerated morphology accompanied by partial exfoliation of the clay layers. Particle size distribution analysis placed the majority of particles within the 7-60 nm range, which is consistent with the formation of nanosized material. UV-visible spectra reflected the adsorption of A. vera phytochemicals onto the montmorillonite surface, a characteristic associated with successful surface modification through the green synthesis route.
Copyright (c) 2026 Yashwant Bisht https://creativecommons.org/licenses/by/4.0
Design, Synthesis and Molecular Docking-Based Evaluation of Piperazine-Linked Triazine Derivatives as Antioxidant Agents
Oxidative stress is a key driver of the pathogenesis of numerous chronic inflammatory and metabolic diseases emphasizing the requirement for the development of potent and selective antioxidant therapeutics. In present study, a series of novel piperazine-linked 1,3,5-triazine derivatives (6a-h) was rationally designed, synthesised and evaluated for antioxidant activity using integrated computational and experimental approaches. Molecular docking studies were carried out against myeloperoxidase (MPO; PDB ID: 1DNU), a heme-containing enzyme involved in reactive oxygen species (ROS) generation, to examine ligand–protein interactions and binding affinities. The synthesized compounds exhibited binding energies ranging from -3.816 to -4.987 kcal/mol. Among them, compound 6f, bearing a para-fluorophenyl substituent, shows the highest binding affinity (-4.987 kcal/mol). The enhanced binding was attributed to the formation of two hydrogen bonds with ARG27 and LEU97 and exceeded the binding energy of the reference antioxidant, ascorbic acid (-4.690 kcal/mol). The antioxidant potential was assessed by the DPPH free radical scavenging assay. Compound 6f displayed the strongest activity with an IC50 value of 14.15 ± 0.14 µM, which was comparable to that of ascorbic acid (IC50 = 14.06 ± 0.18 µM). Structure-activity relationship analysis indicated that the electron-withdrawing substituents at the para-position of aryl ring, together with nitrogen-containing heteroaromatic moieties, improve both binding affinity and free radical scavenging activity. The results identify piperazine-linked 1,3,5-triazine derivatives as promising antioxidant scaffolds and provide a strong basis for future myeloperoxidase inhibition studies and in vivo pharmacological evaluation.
Copyright (c) 2026 Nitesh Diyora diyora https://creativecommons.org/licenses/by/4.0
CO2 Desorption Characteristics of Zeolite A/X and CMS-240 under Thermal, Vacuum and CH4 Purging Regeneration Conditions
CO2 desorption performance is critical for adsorbent regeneration and process design in CO2 capture systems. This work compared CO2 desorption behaviours of 13X, 4A, 5A zeolites and CMS-240 under thermal, vacuum and CH4 purging conditions. CMS-240 achieved excellent regeneration, with CO2 desorption exceeding 90% under all conditions. For zeolites, pore size had a higher influence on regeneration performance than cation type. During CH4 purging, the total purge volume primarily governed the desorption ratio. Among the tested adsorbents, 13X exhibited the highest CO2 working capacity (3.650 mmol g–1) under thermal regeneration at 200 ºC, providing valuable guidance for adsorbent selection and regeneration optimisation.
Copyright (c) 2026 Yihuai Hua, Jianfeng Tang, Xiaojin wen, Xue Zhang, Weiping Zeng, Qingbo Su https://creativecommons.org/licenses/by/4.0
A Mild and Efficient Oxalic Acid Catalysed Synthesis of 1,5-Benzodiazepines via Cyclocondensation of β-Amino Ketones with o-Phenylenediamine
An efficient and straightforward method has been developed for the synthesis of 1,5-benzodiazepine derivatives. The methodology involves the cyclocondensation of β-amino ketones with o-phenylenediamine using oxalic acid (10 mol%) as a metal-free organocatalyst. The reaction is carried out in DMF at 80 ºC and affords 1,5-benzodiazepine derivatives in excellent yields (78-95%). The protocol offers operational simplicity, a broad substrate scope and employs an inexpensive, readily available catalyst. Oxalic acid efficiently promotes the cyclocondensation reaction, while β-amino ketones serve as versatile starting materials for the synthesis of a variety of 1,5-benzodiazepine derivatives.
Copyright (c) 2026 Rekha Joshi, Nilima joshi, Vaibhav Salve, Pradip Lokhande https://creativecommons.org/licenses/by/4.0
Cobalt Loading-Dependent Performance of Co/SiO2 Catalysts for the Selective Dehydrogenation of 1,4-Butanediol to γ-Butyrolactone
Cobalt-supported catalysts (Co/SiO2) of different metal loadings (5-15 wt.%) were developed and assessed for the vapour-phase dehydrogenation of 1,4-butanediol to γ-butyrolactone and tetrahydrofuran. Catalysts were also systematically characterised by N2 physisorption, X-ray diffraction and H2 temperature-programmed reduction (H2-TPR). BET studies illustrated a gradual decrease of the total specific surface area with cobalt loading due to possible clogging of the pores by cobalt oxides species. XRD confirmed the formation of crystallised Co3O4 phases with higher loadings leading to larger crystallite sizes. H2-TPR profiles confirmed better reducibility and lower metal-support interaction at elevated cobalt loadings. Catalytic analysis showed an increase of 1,4-butanediol conversion and 1,4-butanediol selectivity with reaction temperature and cobalt loading, with the highest conversion (80%) obtained at 580 K using a 15Co/SiO2 catalyst. Time-on-stream experiments demonstrated good stability of the catalyst with only negligible deactivation observed during 7 h continuous operation. High cobalt loading significantly enhanced the catalytic activity of Co/SiO2 catalysts by increasing the number of reducible cobalt species and the availability of accessible metallic active sites. These findings demonstrate that high-loading Co/SiO2 catalysts are highly promising for the green and atom-economical dehydrogenation of biomass-derived diols.
Copyright (c) 2026 Rajendra Prasad Kothakonda, MADHUSUDANA RAO Janaswamy https://creativecommons.org/licenses/by/4.0
Synthesis, Characterisation, Molecular Docking and Anti-breast Cancer Activity of Scopoletin Derivatives
Scopoletin is a promising compound for the treatment of cancer. A series of novel scopoletin-based benzylsulfone derivatives (4a-j) were synthesised and characterised by FT-IR, 1H NMR, mass spectrometry and elemental analysis. Their anticancer potential was investigated through molecular docking against VEGFR2 (PDB ID: 2XIR) and in vitro cytotoxicity studies on MCF-7 and MDA-MB-468 breast cancer cell lines. Docking studies revealed that compound 4h exhibited the strongest binding affinity (-9.2 kcal mol–1), followed by 4g (-8.9 kcal mol–1) and 4j (-8.5 kcal mol–1), exceeding that of the reference inhibitor PF-00337210 (-7.7 kcal mol–1). Cytotoxicity evaluation demonstrated that compound 4h was the most active derivative, with IC50 values of 6.32 and 8.55 µM against MCF-7 and MDA-MB-468 cells, respectively. Compounds 4g and 4j also showed promising activity. The observed correlation between VEGFR2 binding affinity and cytotoxic effects suggests that these scopoletin derivatives may act through VEGFR2 inhibition. Among the synthesised compounds, 4h emerged as a promising lead for further development as a potential anticancer agent.
Copyright (c) 2026 Niranjan Kaushik, Pallvi Sharma, Manvi Karayat https://creativecommons.org/licenses/by/4.0
Galvanostatic Deposition of Polyaniline on Mild Steel in Benzoic Acid – Alcohol Water System and Its Corrosion Performance in Na2SO3 Medium
The polyaniline (PANI) coating on a mild steel (MS) surface, prepared from 0.3 M aniline in 0.04 M benzoic acid in a 3:1 alcohol-water (BAW) solvent, was investigated by the galvanostatic method. The influence of current density on the development of a homogeneous and adherent PANI coating on MS was explored at current densities of 100, 200 and 300 µA cm–2. The results showed a sequential process of MS dissolution, benzoate salt formation, oxidation of the aniline monomer and PANI coating nucleation and growth. The corrosion behaviour of the PANI coating was examined using potentiodynamic polarisation (PDP) and electrochemical impedance spectroscopy (EIS) in a 0.4 M Na2SO3 solution to simulate an industrial environment. The inhibition efficiency of the PANI coating was affected by the applied current density. The best inhibition efficiency of the PANI coating by PDP, obtained at 100 µA cm–2, was approximately 96%, followed by 85% at 200 µA cm–2 and 75% at 300 µA cm–2. The EIS showed 99.75% inhibition efficiency, resulting in excellent barrier protection. The PANI film showed stability in 0.4 M Na2SO3 solution at a higher anodic potential. The optical and scanning electron microscopic techniques were utilised to investigate the microstructural features and surface morphology of the coatings before and after polarisation exposure.
Copyright (c) 2026 Dipak Kumar Gupta, Anju Kumari Das, Gayatri Maiya Koju, Sanjay Singh, Amar Prasad Yadav https://creativecommons.org/licenses/by/4.0
Synthesis and Evaluation of Novel Piperazine Hybrids as Promising Anticancer Agents
This study aimed to synthesise a novel series of piperazine analogues (3a-k) having anticancer potential against MCF-7, MDA-MB-231 and HeLa cell lines. Structure of the synthesised analogues were confirmed through NMR and biological evaluation were done through MTT assay taking doxorubicin as a reference standard. The synthesised derivatives exhibited appreciable cytotoxicity at low concentrations. Molecular docking examined their binding interactions with estrogen receptor-α (ERα) and epidermal growth factor receptor (EGFR), associated with MCF-7 and MDA-MB-231 cell lines, respectively, providing structural insight into their anticancer potential. The results revealed that the synthesised derivative 3h has potential binding affinity hence blocking the activity. Therefore, the results obtained from in vitro and in silico studies identify the synthesised piperazine derivatives as promising lead compounds for further anticancer optimization. The IC50 values support this observation, with compounds 3g, 3h and 3i exhibiting the highest cytotoxic activity among the other derivatives evaluated.
Copyright (c) 2026 POOJA AGARWAL https://creativecommons.org/licenses/by/4.0
Bougainvillea glabra-Mediated ZnO/rGO Nanocomposite for Enhanced Photocatalytic Degradation of Methylene Blue and Antibacterial Activity
The synthesised ZnO/rGO/Bougainvillea glabra nanocomposite demonstrates significant structural and functional modifications due to the incorporation of rGO and plant-derived phytochemicals. A reduction in crystallite size from 28.8 nm to 2-4 nm indicates controlled nucleation and growth during synthesis. Fourier-transform infrared spectroscopy (FTIR) analysis confirms Zn–O bonding along with organic functional groups, evidencing surface modification by plant extract. Morphological analysis reveals a heterogeneous structure, contributing to increased active surface area. The band gap reduction from 3.29 to 3.18 eV suggests enhanced light absorption, likely due to ZnO–rGO interactions facilitating improved electron transfer. Photocatalytic studies show enhanced methylene blue degradation compared to pristine ZnO, attributed to efficient charge separation and reduced electron–hole recombination. The composite retains activity over multiple cycles, indicating good stability. The synthesized nanocomposite also exhibited modest antibacterial activity against the tested bacterial strains, which may be attributed to reactive species generation and surface interactions.
Copyright (c) 2026 K SUJITHA, K BALAKRISHNAN, N MANI, S JOTHI RAMALINGAM, S SASIKRUBA, P DHARSHINI https://creativecommons.org/licenses/by/4.0
Thermally Activated Construction Waste-Derived Silicate Adsorbents for Benzene Removal in Aqueous Solution Using Fixed-Bed Column Studies
This study reports the efficiency of continuous column adsorption for removal efficiency of benzene from aqueous solutions using thermally modified inorganic adsorbents. Brick powder (BP), granite powder (GP) and their composite mixture (BGM) were employed as adsorbent materials under varying thermal treatment conditions and column heights to assess their adsorption performance. Benzene concentrations of 5.56 mg/L, 3.10 mg/L and 1.28 mg/L were evaluated in a continuous flow system. The experimental data were analysed using the Thomas and Yoon-Nelson kinetic models to determine the rate constants (KTH and KYN) and the maximum solid-phase adsorption capacity (qe). Thomas model exhibited excellent correlation with the experimental data, with regression coefficients (R2) of 0.910, 0.980 and 0.976 for benzene concentrations of 5.56, 3.10 and 1.28 mg/L, respectively. Similarly, the Yoon-Nelson model showed strong agreement, with R2 values of 0.998, 0.978 and 0.916 for the respective concentrations. XRD and SEM studies revealed that the thermal activation at elevated temperatures significantly enhanced the surface area and pore morphology of the adsorbents, transforming them from homogeneous to heterogeneous structures. The BP400 ºC column demonstrated the highest adsorption capacity and breakthrough efficiency, attributed to improved surface roughness and porosity. The results confirm that thermal modification improves the adsorption performance of both BP- and GP-based materials, making them suitable candidates for the removal of benzene and the treatment of contaminated water.
Gopala Krishna Gumpalli Venkata Thirumala
Copyright (c) 2026 Sivakami A, Senthil Kumar Muniasamy, Gopala Krishna Gumpalli Venkata Thirumala, Manimaraboopathy M, Velmurugan V https://creativecommons.org/licenses/by/4.0
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
Waste to Value-Added-Products: Preparation of Carbon Quantum Dots from Petroleum Coke for the Preparation of Antimicrobial Polyurethane Nanocomposites
Carbon quantum dots (CQDs) were prepared using a controlled oxidation process from petroleum coke (petcoke), a low-value by-product, often considered as a waste. Freshly prepared CQDs were then functionalised with vinyltrimethoxysilane (VTMS) to introduce reactive surface silane groups. A silane-functionalised CQD polyurethane (PU) composite (PU/F-CQD) was synthesised using a simple composite synthesis procedure, resulting in uniform dispersion and strong interactions between CQDs and polymer chains. Functionalisation and chemical interactions within the composite were verified by FTIR spectroscopy, whereas XRD analysis confirmed the amorphous nature of the carbon quantum dots (CQDs) and the structural characteristics of the PU matrix. Thermogravimetric analysis established that the composite retained good thermal stability up to 280 ºC. SEM coupled with EDX analysis confirmed the uniform dispersion of CQDs throughout the PU matrix and provided elemental evidence for the composite surface composition. The PU/F-CQD composite exhibited pronounced antifungal activity against pathogenic fungal strains together with substantial in vitro anticancer efficacy against the A549 human lung carcinoma cell line. These findings establish a sustainable waste-to-value approach for fabricating multifunctional CQD-polyurethane composites with promising prospects for antifungal and anticancer biomedical applications.
Copyright (c) 2026 Kandasamy Thirunavukkarasu, Jeeva N, Ramkumar S., Jaisankar V. https://creativecommons.org/licenses/by/4.0
Eco-Friendly Composite Film from Seaweed Biopolymer and Cyclea peltata: A Sustainable Material Study
A composite film was prepared by combining κ-carrageenan (KC) extracted from Eucheuma cottonii seaweed with a pectin-rich gel obtained from the leaves of Cyclea peltata (CP), a medicinal climber whose pectin has not previously been used for film fabrication. The film, formulated at a 3:1 (v/v) KC:CP ratio with 0.5% sorbitol, was investigated for its structural, thermal, mechanical, barrier, antimicrobial and soil-burial biodegradation behaviour, with KC and CP. Scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA/DTG) and atomic force microscopy (AFM) confirmed the formation of an integrated matrix in which CP pectin interacts with KC through hydrogen bonding at peak intensification at 3300 cm–1. Mechanical testing showed that the composite film displayed higher elongation at break and lower water solubility than pure KC, with intermediate tensile strength. The water-vapour permeability of the composite was comparable to that of pure KC and soil-burial testing showed 74.5 ± 3% mass loss after 20 days. Antimicrobial activity against Escherichia coli and Staphylococcus aureus reduction of 99.33%. Together, the data indicate that the KC-CP composite is a promising biopolymer-based film for short-shelf-life food-contact applications, with full oxygen-transmission-rate and shelf-life evaluation identified as the next stage of work.
Copyright (c) 2026 Chandrika, Srinivas Mutalik, Venkatesh, R, Poornima R. Kunder , Manjunatha Bukkambudhi Krishnaswamy4, Dr. Vidya S.M https://creativecommons.org/licenses/by/4.0
Synthesis and Optimisation of Glyceryl Monosterate Coated Solid Lipid Nanoparticle of Asparagus racemosus Petroleum Ether Extract: Characterisation and in vitro Therapeutic Potential
The therapeutic potential of Asparagus racemosus arises from its diverse phytoconstituents; however, the petroleum ether extract contains comparatively fewer phytochemicals since it primarily extracts non-polar constituents. To improve the bioavailability and therapeutic efficacy of this extract, glyceryl monostearate-coated solid lipid nanoparticles (SLNs) were synthesised using the non-ionic surfactant Tween 80. Plant extraction was carried out using a Soxhlet apparatus with petroleum ether as the extraction solvent and the potential bioactive compounds were identified by GC-MS analysis. Glyceryl monostearate-coated solid lipid nanoparticles (SLNs) were prepared by the reverse-phase solvent evaporation method, followed by spectral, morphological, thermal characterisation and subsequently evaluated for in vitro drug release, antioxidant, anti-inflammatory and diuretic activities in comparison with the crude extract. The compound pregnane-3,20β-diol,14α,18α-[4-methyl-3-oxo-(1-oxa-4-azabutane-1,4-diyl)]-diacetate exhibited the highest relative abundance, accounting for 37.33% of the total peak area in the GC-MS chromatogram. The optimised SLNs has mean particle size of 104.0 ± 8.01 nm, zeta potential -40.09 ± 7.5 mV and a polydispersity index (PDI) value of 0.33. The particle size revealed non-uniform, spherical particles with nanoscale formulation and structural integrity was confirmed by microscopic study. FTIR and thermal analyses confirmed the chemical compatibility of the formulation components and its good thermal stability. The optimised SLN formulation (1:1:1) exhibited sustained drug release and superior therapeutic efficacy compared with the crude extract, which may be attributed to improved permeability of the major steroidal alkaloid.
Copyright (c) 2026 SANDIP SEN SANDIP, H K Sundeep Kumar, Jitendra Debata, Veeresh Yadav https://creativecommons.org/licenses/by/4.0
Targeted LC-MS Quantification of Eight Urinary Opioids using Validated 10-Fold Enrichment: Forensic and De-addiction Applications in Casework
Limited access to liquid chromatography-tandem mass spectrometry (LC-MS/MS) can restrict targeted urinary opioid testing in some forensic laboratories. A fit-for-purpose single-quadrupole liquid chromatography-mass spectrometry (LC-MS) workflow was developed and validated for the quantification of urine morphine, codeine, 6-monoacetylmorphine (6-MAM), tramadol, 6-acetylcodeine (6-AC), heroin, fentanyl and methadone with 10-fold enrichment. The samples were subjected to passive hydrolysis, Oasis HLB solid-phase extraction (SPE) cleanup, enrichment, C18 separation, positive electrospray ionisation (ESI) full-scan acquisition and extracted-ion chromatogram (EIC)-based monitoring. This method was applied to 63 de-addiction and forensic casework specimens. The effective urine-equivalent limit of quantification (LOQ) was 50.0 ng/mL, corresponding to 0.5 µg/mL in the final enriched extract. Calibration was linear over 0.5-25.0 µg/mL with a correlation coefficient (R2) of ≥ 0.990. Precision varied from 0.2% to 16.8%, bias from -17.3% to 18.0%, matrix effect (ME) from 85.8% to 109.1% and extraction recovery (RE) from 82.4% to 114.3%. Codeine and morphine were the most frequently quantified analytes, followed by 6-MAM and 6-AC. The method provides targeted urinary opioid quantification within a defined validation and LOQ-based reporting scope, without claiming equivalence to LC-MS/MS/multiple reaction monitoring (MRM) confirmation.
Copyright (c) 2026 ETIENNE NDIKUMANA, ASTHA PANDEY, ANIRUDHA DIXIT, AAKANKSHA SONI, TULSIDAS R. BAGGI https://creativecommons.org/licenses/by/4.0
Application of Azolla pinnata Biochar as a Green Low-Cost Solid Catalyst in the Production of Biodiesel from Tamarind Kernel Oil
This work reports a heterogeneous base catalyst obtained from the waste biomass Azolla pinnata as an effective catalyst in the transesterification of tamarind kernel oil (TKO) for biodiesel generation. The biochar catalyst was generated by pyrolysis of the ash obtained from burning the dry A. pinnata waste at 500 ºC for 3 h and characterised before and after use using instrumental techniques like powder XRD, FESEM, EDX, BET and TGA analysis. The main components of the catalyst are KCl, NaCl and SiO2 along with significant amounts of MgO, CaO and CaCO3. The TKO was extracted from tamarind seeds using different solvents out of which, n-hexane was found to be the best with an average oil yield of 19.3% in 5 h. The catalyst demonstrated remarkable catalytic efficacy in transforming tamarind kernel oil into biodiesel, achieving a 98% yield at ambient temperature under optimal circumstances of 10:1 methanol-to-oil ratio and 20 wt.% catalyst over a reaction period of 3 h. The catalyst was used up to the third consecutive cycle of the reaction with only minimal loss in catalytic activity. The catalyst is eco-friendly, non-toxic, biodegradable, recoverable, reusable and cost-effective.
Copyright (c) 2026 Dibakar Deka https://creativecommons.org/licenses/by/4.0
Micronutrient-Fortified Guar Gum-Borax Hydrogels for Controlled Release and Improved Growth of Green Gram (Vigna radiata)
Micronutrient deficiencies and water scarcity are major constraints to crop productivity, especially in conditions of excessive cultivation and low fertilizer use efficiency. To overcome this, the designing of smart materials such as hydrogels by simple and scalable synthesis method is essential. In this study, we propose the development of fortified guar gum-borax (GGB) hydrogels as polysaccharide-derived matrices for controlled micronutrient delivery. Different loading strategies were investigated to incorporate essential micronutrients, including Zn, Fe, Mn, Cu and B, into the hydrogel matrix. Among the approaches evaluated, the post-gelation loading method proved to be the most effective for achieving efficient nutrient encapsulation and retention. Comprehensive physico-chemical characterization confirmed the successful incorporation of the micronutrients within the hydrogel network. Furthermore, soil incubation and aqueous release studies demonstrated a sustained and controlled release behaviour confirmed prolonged micronutrient availability and enhanced nutrient delivery potential. Pot trials on green gram (Vigna radiata) revealed that fortified hydrogel treatments showed faster germination and better or comparable vegetative growth when compared with treatments of conventional micronutrient fertilisation. Post-harvest soil analysis indicated that fortified-GGB hydrogels-maintained soil pH and electrical conductivity within a comparable range while supporting post-harvest micronutrient availability.
Copyright (c) 2026 Jinali B. Shah, Prof. K. Santhosh Kumar, Dr. Pujan B. Vaishnav https://creativecommons.org/licenses/by/4.0
In situ Synthesis of Zinc Oxide Nanoparticles on Cotton Fabric for Eco-Friendly Textile Applications
This study describes the fabrication of cotton twill fabrics coated with zinc oxide nanoparticles (ZnO NPs) for the development of eco-friendly textiles. ZnO NPs were synthesized in situ on citric acid-pretreated cotton fabrics using zinc acetate as the precursor and sodium hydroxide as the alkaline agent. Citric acid pretreatment enhanced zinc ion adsorption, enabling uniform nanoparticle deposition and strong interfacial bonding between the ZnO NPs and cellulose fibers under controlled alkaline and thermal conditions. FT-IR analysis confirmed the formation of ZnO NPs through characteristic absorption bands at 500-430 cm–1. EDX analysis confirmed the presence of zinc and oxygen, while FESEM images revealed a homogeneous nanoscale distribution of the nanoparticles on the fabric surface. XRD analysis confirmed the cellulose-I crystalline structure together with weak diffraction peaks corresponding to partially amorphous ZnO NPs. The functionalized fabrics exhibited concentration-dependent antibacterial activity, demonstrating enhanced antimicrobial performance with increasing ZnO loading. The proposed in situ synthesis method provides a simple, durable and effective approach for the functionalization of cotton fabrics, offering promising potential for protective and healthcare textile applications.
Copyright (c) 2026 K V Arunkumar kumar, PACHIYAPPAN K.M., Gandamalla Ambedkar, MANIKANDAN DHAYALAN https://creativecommons.org/licenses/by/4.0
Effect of Varying Degree of Substitution on Functional and Structural Properties of Kodo Millet Starch
The functional and structural properties of kodo millet starch were investigated as a function of the degree of substitution during esterification with 2-octenyl-succinic anhydride (OSA) at three concentrations (0%, 1.0%, 2.0% and 3.0%). The increasing degree of substitution (0.0058 to 0.0077) indicates preferential substitution of OS groups in the amorphous region of starch. X-ray diffraction revealed a slight decrease in relative crystallinity (31.37-29.87%), indicating that esterification induced structural modifications in both amorphous and crystalline domains. Fourier transform infrared spectroscopy detected peaks around 1720 cm–1 and 1645 cm–1, confirming OS group substitution. Microscopic analysis revealed particles with increased surface roughness, indicating that esterification occurs at the surface. The amphiphilic nature of OSA contributes to improved oil-binding capacity, swelling and solubility at increasing temperatures (60 ºC, 75 ºC and 90 ºC). However, water-binding capacity did not change significantly. Pasting properties showed an increase in peak viscosity reflecting improved granule swelling behaviour. The shear-thinning and viscoelastic behaviour observed through rheological assessments indicates that esterification effectively improves the functional performance of kodo millet starch, making it a promising ingredient for diverse food formulation applications.
Copyright (c) 2026 Deep Shikha, Sukhcharn Singh, Dharmesh Chandra saxena https://creativecommons.org/licenses/by/4.0
Piperazine-Pyrrolidone Acyl Hydrazide Hybrids as New Anticancer Agents against Breast Cancer
Present work describes the development and evaluation of novel piperazine–pyrrolidone acyl hydrazide hybrids as potential anticancer agents for breast cancer treatment. The cytotoxic activities of these compounds were determined against human breast cancer cell lines (MCF-7) by alamar blue assay. A compound 1-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)-5-oxopyrrolidine-3-carbohydrazide (7b) showed the highest cytotoxicity with IC50 value of 1.46 µM. The lead candidate exhibited superior activity compared to the standard drug tamoxifen (1.75 µM) and was approximately two-fold less potent than doxorubicin (0.73 µM). A structure–activity relationship (SAR) analysis was carried out to understand the effect of structural modifications on anticancer activity. The findings suggest that the lead molecule induces apoptosis in cancer cells by inhibiting the interaction between BCL-XL and BAD, a mechanism supported by in silico studies.
Copyright (c) 2026 Basappa Basappa, Dileep Nagaraju, Mamatha S Kempasiddegowda, Mahesha Kumaraswamy, Bhoomika B Ravi, Monisha Yadav H S, Toreshettahally R Swaroop, Santosh L Goankar https://creativecommons.org/licenses/by/4.0
Synthesis, Spectral Characterisation and Docking Analysis of Thiazole-Based Schiff Base Derivatives as Novel Antimicrobial and Antifungal Agents
A novel series of thiazole-based Schiff base derivatives (ML-1 to ML-10) were synthesised via condensation of 2-aminothiazole with N-Boc-protected amino acids, followed by deprotection and reaction with various aromatic aldehydes. Structures were confirmed by FT-IR, 1H NMR, 13C NMR and mass spectrometry. The antibacterial activity of all the compounds was evaluated against six bacterial strains, showing that ML-9 exhibited the strongest activity, with ML-9 exhibiting the strongest activity, showing MIC values within the range of ciprofloxacin against selected strains. The antifungal activity was also assessed against Fusarium oxysporum, Rhizoctonia solani and Colletotrichum capsici, with ML-9 showing the most potent inhibition with ML-9 showing the lowest MIC values, approaching those of fluconazole against Rhizoctonia solani and Colletotrichum capsici. SAR studies highlighted the importance of electron-donating and -withdrawing groups in enhancing activity. Molecular docking against CYP51 (PDB ID: 4WMZ) revealed strong binding for ML-9 and ML-8 (G-scores: -6.735 and -6.560 kcal/mol), with stable interactions involving LEU380, PHE384 and TYR140. These results identify ML-9 and ML-8 as promising preliminary candidates for further structural optimisation and biological evaluation.
Copyright (c) 2026 Mangesh Lokhande, Devendra Wagare, Manish Adhyapak, Bhagwat Shelke, SANGEETA PAWAR https://creativecommons.org/licenses/by/4.0