Structure-Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of Mycobacterium tuberculosis

Abstract

Emergence of antibiotic-resistant Mycobacterium tuberculosis (M. tuberculosis) restricts the availability of drugs for the treatment of tuberculosis, which leads to the increased morbidity and mortality of the disease worldwide. There are many intrinsic and extrinsic factors that have been reported for the resistance mechanism. To overcome such mechanisms, chemically synthesized benzaldehyde thiosemicarbazone derivatives were screened against M. tuberculosis to find potential inhibitor for tuberculosis. Such filtering process resulted in compound 13, compound 21, and compound 20 as the best binding energy compounds against DNA gyrase B, an important protein in the replication process. The ADMET prediction has shown the oral bioavailability of the novel compounds.

Iron(II) and cobalt(II) Complexes of 3,4‐Dihydroxybenzaldehyde‐4‐ethylthiosemicarbazone: Synthesis, Spectral Studies and Molecular Docking

“…[18] Moreover, benzaldehyde thiosemicarbazone derivatives were screened against M. tuberculosis to find potential inhibitor for tuberculosis. [19] As a continuity of our studies, [20][21][22][23][24][25] this paper will describe the preparation and spectral characterization of Fe(II) and Co(II) complexes of 3,4-dihydroxybenzaldehyde-4-ethylthiosemicarbazone ligand (H 2 BETSC). The antibacterial activity of the ligand and its complexes against the gram-positive (Mycobacterium tuberculosis) and the gram-negative (Escherichia coli) bacteria was performed by molecular docking.…”

“…Pt(II) complex of N (4)‐phenyl‐2‐formylpyridine thiosemicarbazone revealed antiproliferative activity against A549, MCF‐78 and Caco‐2 cell lines with a low micromolar IC 50 (200–1.75 μM) [18] . Moreover, benzaldehyde thiosemicarbazone derivatives were screened against M. tuberculosis to find potential inhibitor for tuberculosis [19] …”