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2000
Volume 28, Issue 14
  • ISSN: 1386-2073
  • E-ISSN: 1875-5402

Abstract

Introduction

In the ongoing fight against bacterial resistance to antibiotics, this study focuses on synthesizing and evaluating 1,2,4-triazole derivatives to explore their potential as new antibacterial agents. 1,2,4-Triazole compounds are promising drug candidates with a wide range of therapeutic effects, including pain relief, antiseptic, antimicrobial, antioxidant, antiurease, anti-inflammatory, diuretic, anticancer, anticonvulsant, antidiabetic, and antimigraine properties.

Methods

The structures of all the synthesized compounds were identified using their physicochemical properties and spectral techniques, such as IR and NMR. These compounds were then evaluated in molecular docking studies against antimicrobial activity in and further supported by molecular dynamics studies.

Result

Compound , featuring a 6-chloro group on the phenyl ring, emerged as the most effective against Gram-positive compared to the standard antibiotic ciprofloxacin. Docking studies revealed high and comparable affinities for all ten ligands, with compounds 4 and 6 showing the best-docked activity against Penicillin Acylase mutants. Further, compounds 6 and 10 displayed significant affinity against D-alanine-D-alanine ligase (DDL) from during 100 ns MD simulation.

Conclusion

Notably, compound demonstrated the highest binding score to the 5C1P protein, suggesting its potential as a lead molecule for the development of potent and safer antimicrobial agents. This research contributes valuable insights into addressing the escalating challenge of bacterial resistance.

© 2025 Bentham Science Publishers
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2025-11-03

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In Silico Molecular Docking and Molecular Dynamics Analysis of Antimicrobial Triazole Derivatives: Insights from Synthesis, Computational and In Vitro Studies
Comb Chem High Throughput Screen 28, 2521 (2025); https://doi.org/10.2174/0113862073314430240730095615
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  • Article Type:     Research Article
Keyword(s): ADMET; Antimicrobial activity; molecular docking; molecular dynamics; synthesis; triazoles

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