Synthesis, Characterization, Molecular Docking And Biological Screening Of Novel 5-((2,5-Dichlorophenoxy) Methyl)-4-Phenyl-4h-1,2,4-Triazole-3-Thiol

Abstract

In the present investigation, we report synthesis of 1,2,4 triazole derivatives from a base catalysed condensation of   substituted thiosemicarbazide followed by a cyclization to target product substituted-1,2,4-triazole compounds. synthesized derivatives were confirmed by adequate analytical techniques such as FTIR, ¹H NMR and MASS. Synthesized derivatives were tested experimentally to evaluate their therapeutic potential against pathogenic strains of Klebsiella, Salmonella, Serratia marcescescens, and S. aureus. Biological screening study revealed that the triazole derivatives 4a, 4d, and 4i show potent antibacterial activity, while other derivatives show moderate activity. Molecular docking of 1,2,4 triazole derivatives have been carried out to put forth the structural rationale behind the observed antibacterial effect of the substituted-1,2,4-triazole compounds. In silico data revealed binding affinity towards the O-Acetylserine Sulfhydrylase enzyme.