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Vol. 37 No. 11 (2025): Vol 37 Issue 11, 2025

Copyright (c) 2025 Pullarao Perla, Thiyyakur Yamini, Dr. Deepti Kolli, Mohamed Takhi, Srinu Bhoomandla, Pilli VVN Kishore

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This work is licensed under a Creative Commons Attribution 4.0 International License.

Novel 1,3,4-Oxadiazolyltriazole-Derived Phthalazine Scaffolds: Design, Synthesis, Bioactive Evaluation and Computational Docking Study

https://doi.org/10.14233/ajchem.2025.34581
Pullarao Perla
Department of Chemistry, Koneru Lakshmaiah Education Foundation, Green Fields, Vaddeswaram, Guntur-522302, India; United States Pharmacopeia India (P) Ltd., Plot No. D6 & D8, IKP, Genome Valley, Shamirpet, Hyderabad-500101, India
https://orcid.org/0009-0004-4107-7001
Thiyyakur Yamini
Department of Chemistry, Koneru Lakshmaiah Education Foundation, Green Fields, Vaddeswaram, Guntur-522302, India
https://orcid.org/0009-0008-0308-1439
Deepti Kolli
Department of Chemistry, Koneru Lakshmaiah Education Foundation, Green Fields, Vaddeswaram, Guntur-522302, India
https://orcid.org/0000-0002-5240-6227
Mohamed Takhi
United States Pharmacopeia India (P) Ltd., Plot No. D6 & D8, IKP, Genome Valley, Shamirpet, Hyderabad-500101, India
https://orcid.org/0009-0001-7332-1302
Srinu Bhoomandla
Department of Chemistry, School of Science, GITAM (Deemed to be University), Hyderabad-502329, India
https://orcid.org/0000-0002-7156-5688
Pilli V.V.N. Kishore
Department of Chemistry, School of Applied Sciences and Humanities, Vignan’s Foundation for Science Technology and Research, Vadlamudi, Guntur-522213, India
https://orcid.org/0000-0003-0410-8628

Corresponding Author(s) : Deepti Kolli

atluri.deepti1984@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 11 (2025): Vol 37 Issue 11, 2025

Abstract

In this study, a series of novel hybrid compounds comprising phthalazine and 1,3,4-oxadiazolyl‒triazole moieties were synthesized. The structures of all synthesized compounds were characterized using FT-IR, 1H NMR, 13C NMR and mass spectrometric techniques. The antibacterial and antifungal activity of synthesized compounds was assessed in vitro using the inhibitory zone method against strains of fungi, Gram-negative and Gram-positive bacteria with the largest inhibition zone diameters ranging from 35.80 to 45.01 mm, respectively. Among the tested compounds, 5a, 5e, 7a and 7d demonstrated the superior antibacterial activity against S. aureus and E. coli when compared to the standard medication (levofloxacin). Compound 7d showed potent antifungal activity with zone of inhibition values of 30.24 ± 0.14 and 31.56 ± 1.20 mm against A. flavus and C. albicans, respectively. Furthermore, the most bacterial strains rely on DNA gyrase for nucleic acid synthesis, molecular docking studies were conducted against DNA gyrase from S. aureus (PDB ID: 2XCR) and topoisomerase IV from E. coli (PDB ID: 1S14). These results suggest that compound 7d holds a potential lead compound for the development of new antibiotics. The molecular docking analysis of compounds 5a, 7a and 7d demonstrated a good interaction with the target protein with a high docking score of -7.52, -7.12 and -6.96 kcal/mol, respectively. The synthesized novel compounds represent a valuable scaffold that can be further optimized to develop potent antimicrobial agents for future therapeutic applications.

Keywords

1,2,3-Triazole 1,3,4-Oxadiazole Phthalazine Antimicrobial activity In silico docking ADMETlab3.0
(1)
Perla, P.; Yamini, T.; Kolli, D.; Takhi, M.; Bhoomandla, S.; Kishore, P. V. Novel 1,3,4-Oxadiazolyltriazole-Derived Phthalazine Scaffolds: Design, Synthesis, Bioactive Evaluation and Computational Docking Study. ajc 2025, 37, 2712-2724.
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