Abstract
Isatin and its derivatives exhibit broad range of biological and pharmacological applications. Keeping in view the importance of isatin and its derivatives, herein we report two isatin based new sulfonohydrazides 4 & 5, synthesized in high yields and characterized by spectroscopic techniques. Their structures are confirmed unequivocally using X-ray diffraction crystallography, which revealed the presence of P2(1)/c (4) and P2(1)/n (5) space groups and unit cells stabilized through noncovalent interactions. Further details about geometric and electronic properties of compounds 4 and 5 are obtained by quantum mechanical approach based on density functional theory (DFT). These compounds are also evaluated for in vitro urease enzyme inhibition potential against Bacillus pasteurii. Both compounds inhibited the urease activity in mu M concentration, however, compound 4 with IC50 value of 15.26 +/- 0.16 mu M proved to be more potent than the standard thiourea having IC50 value of 21.25 +/- 0.15 mu M. The higher inhibition activity of compound 4 might be associated with its stronger interaction as observed by in silico molecular docking studies using MOE, which showed that compound 4 interacts more closely to the binding site of enzyme (4UBP) via 'Ni2+ ions coordination as compared to its counterpart. (C) 2020 Elsevier B.V. All rights reserved.