Design, synthesis, biological evolution and in silico studies of a novel 1,2,3,4-tetrazole fused with 1,3,4-thiadiazole-2-amine derivatives

Abstract

A new series of tetrazole fused with 1,3,4-thiadiazole-2-amine (4a–j) moiety have been synthesized. A thorough characterization of each compound was carried out using mass spectrum data, FT-IR, 1H, and 13C NMR studies. The antibacterial effectiveness of these prepared substances was assessed in vitro against Gram-(−) strains of P. aeruginosa and E. coli, as well as Gram-(+) strains of B. subtilis and S. aureus. Molecules 4f and 4h showed exceptional effectiveness against both types of strains when compared to the reference antibiotic Streptomycin. Moreover the evolution of the molecular docking (in silico) studies also helpful for all the synthesized compounds and reference amoxicillin. The investigation included a look at protein stability, APO-protein dynamics, and interactions. Using Molecular Dynamics (MD) simulations with Desmond Maestro version 11.3 for this inquiry, a potential lead molecule was found.