Design, synthesis, in vitro bio-evaluation and in silico molecular docking study of benzohydrazide based thiourea analogues

A series of new benzohydrazide based thiourea derivatives were synthesized, characterized through different spectroscopic techniques like 1HNMR, 13CNMR and HREI-MS and screened against Bacillus pasteurii (B.P) and Jack bean (J.B) ureases enzymes. All derivatives showed good inhibitory potential ranging from 20.05 ± 0.03 to 39.34 ± 1.05 (against J.B Urease) and 23.54 ± 0.21 to 58.65 ± 0.41 (against B.P Urease) as compared to the standard thiourea (IC50 = 14.02 ± 0.25 and 18.01 ± 0.13 µM, respectively). It was observed that the two scaffold 1 (IC50 = 23.54 ± 0.21 and 20.05 ± 0.03 µM) and 2 (IC50 = 26.20 ± 0.32 and 21.33 ± 0.17 µM) among the series showed good inhibitory potential. The binding interaction of the most potent analogues with the active site of enzyme were examined through the molecular docking study.