Synthesis and Docking Studies of some novel 1, 2, 4-Triazole Derivatives and Their Biological Evaluation

Abstract

The present study focuses on the synthesis, characterization, and docking studies of novel 1,2,4-triazole derivatives to explore their potential biological activities. The triazole nucleus, a five-membered heterocyclic compound containing three nitrogen atoms, is known for its broad pharmacological profile, including antimicrobial, antifungal, antiviral, and anticancer properties. In this work, a series of triazole and Schiff base derivatives were synthesized using standard organic synthesis techniques and characterized by TLC, IR, NMR, and mass spectrometry. The synthesized compounds were screened against bacterial strains (S. aureus, B. subtilis, E. coli) and fungal strains (A. niger, C. albicans) using the agar well diffusion method. Several derivatives, particularly 4(g), 5(b), 5(g), and 6(a), showed significant antibacterial activity, while 4(f), 5(f), 6(c), and 6(j) exhibited potent antifungal effects. Docking studies using the HIV-1 reverse transcriptase enzyme (2RK-1) revealed that compounds 4g and 5e exhibited favorable binding interactions, including hydrogen bonding and hydrophobic contacts, supporting their potential as anti-HIV agents. The results suggest that triazole derivatives represent a promising scaffold for developing novel antimicrobial and antiviral agents..