SYNTHESIS, SPECTRAL ANALYSIS, ANTIBACTERIAL ACTIVITY AND MOLECULAR DOCKING STUDIES OF SOME NOVEL DERIVATIVES OF COMBINED TETRAZOLE AND THIOSEMICARBAZIDE MOIETIES

Abstract

A few novel tetrazolyl thiosemicarbazide derivatives namely, 1-(1-(1-aryl-1H-tetrazol-5-yl)ethylidene) thiosemicarbazides (5a-5g) were synthesized and their structures were confirmed by FT-IR, 1H-NMR and 13C-NMR studies. The synthesized compounds were screened against various microbial strains for their antimicrobial activities and the results shows good activities. The compounds 5b and 5f were showing promising activity against Staphylococcus aureus and Escherichia coli. Additionally, Molecular docking studies were also carried out for these Tetrazolylthiosemicarbazide derivatives and were docked against Enoyl-[acyl-carrier-protein] reductase of Staphylococcus aureus (saFabI), obtained from Protein Data Bank (4ALI) as this structure was resolved in complex with NADP and triclosan. From the docking results, the compounds 5b, 5d and 5f are found to be strong binders with saFabI and having stronger binding affinity with saFabI than triclosan-saFabI complex. Therefore, it can be inferred that tetrazolylthiosemicarbazide derivatives, in specific, compounds 5f, 5b and 5d could be taken up for further evaluation towards novel drug design against Staphylococcus aureus.