Recently, screening of efficient urease inhibitors by employing organic small molecules metalloderivatives interests the scientific community due to their efficacy for treatment of urease triggered health complications. This study comprises the synthesis, urease inhibition activity, optical analysis and molecular modeling of hydrazinecarbothioamide and hydrazinecarboxamide metalloderivatives. Characterization of synthesized materials was done by UV-visible, fluorescence, NMR and FTIR spectroscopic analysis. Metalloderivatization of ligands induce increment in urease inhibition potential and effect was prominent for copper complexes with 10-fold enhancement, cobalt complex with 3.5 fold’s enhancement and palladium with 2-fold increment in the inhibition efficacy toward urease when it was compared with reference urease inhibitor. Zinc and iron complexes cause declined urease inhibition activity of the bare ligand. The overall activity of hydrazinecarbothioamide slightly exceeds than that of hydrazinecarboxamide, possibly due to larger complexation ability of sulfur-based ligand in comparison to oxygenated derivatives i.e., hydrazinecarboxamide. The enzyme inhibition kinetics for the most active complexes represent the mixed type urease inhibition for 3a and competitive urease inhibition for 5a, as determined by Lineweaver–Burk plots. The docked scoring values for both the ligands were calculated to be 61.34, 64.72, 56.68, 62.94, 64.98 and 58.98. Three active hydrogen bonds were observed in docking complex upon computational analysis of most potent metallodrug 3a inside active region of targeted protein.

最近，通过使用有机小分子金属衍生物筛选有效的脲酶抑制剂引起了科学界的兴趣，因为它们对治疗脲酶引发的健康并发症有效。本研究包括肼甲硫酰胺和肼甲酰胺金属衍生物的合成、脲酶抑制活性、光学分析和分子建模。合成材料的表征通过紫外-可见、荧光、NMR 和 FTIR 光谱分析完成。配体的金属衍生化诱导脲酶抑制潜力增加，与参考脲酶抑制剂相比，铜配合物增强 10 倍，钴配合物增强 3.5 倍，钯对脲酶的抑制效力增加 2 倍。锌和铁络合物导致裸配体的脲酶抑制活性下降。hydrazinecarbothioamide 的总体活性略高于 hydrazinecarboxamide，这可能是由于与含氧衍生物（即肼甲酰胺）相比，基于硫的配体具有更大的络合能力。最活跃复合物的酶抑制动力学代表混合型脲酶抑制3a和5a的竞争性脲酶抑制，由 Lineweaver-Burk 图确定。两种配体的对接评分值计算为 61.34、64.72、56.68、62.94、64.98 和 58.98。在对靶蛋白活性区域内最有效的金属药物3a进行计算分析后，在对接复合物中观察到三个活性氢键。