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

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, 1 H, and 13 C 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.