Abstract

Four new metal carboxylates with o-nitro- and o-methoxyphenylacetic acid were synthesized and well characterized using single-crystal XRD. The synthesized complexes were evaluated for their biological potentials (antibacterial, antifungal, antioxidant, and enzyme inhibition) according to reported methods. Four bacterial and two fungal strains were targeted in this study and it was concluded that the synthesized compounds showed activities comparable to standard drugs. Co complex of nitro and tin complex of methoxy substituent are more active against bacterial as well as fungal strains. Enzyme inhibition activity of the synthesized compound was evaluated against acetylcholine esterase, butyrylcholine esterase, and trypsin. The maximum activity was depicted by Co complex of nitro, while all other tested compounds had moderate to good activity. DFT calculations were performed to gain further insight into the spectral properties. Docking model was also used to check the interaction of most active compound on the active site of the enzyme. All theoretical parameters supported the practical calculation and our findings that such compounds may be the best molecules in the near future against infectious as well as Alzheimer disease.

Graphic abstract

中文翻译：

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邻硝基/邻甲氧基苯基乙酸的钠，钴和锡配合物的合成，单晶X射线衍射和体外生物学评估：实验和理论研究

摘要

四种新的邻-硝基和邻-羧酸金属羧酸盐合成了甲氧基苯基乙酸，并使用单晶XRD对其进行了很好的表征。根据报道的方法评估合成的复合物的生物潜力（抗菌，抗真菌，抗氧化剂和酶抑制）。这项研究针对的是四个细菌菌株和两个真菌菌株，结论是合成的化合物显示出与标准药物相当的活性。硝基的配合物和甲氧基取代基的锡配合物对细菌和真菌菌株更具活性。评价了合成化合物对乙酰胆碱酯酶，丁酰胆碱酯酶和胰蛋白酶的酶抑制活性。最大活性由硝基的Co配合物描绘，而所有其他测试的化合物均具有中等至良好的活性。进行DFT计算以进一步了解光谱特性。对接模型还用于检查大多数活性化合物在酶活性位点上的相互作用。所有理论参数均支持实际计算，并且我们的发现表明，此类化合物可能在不久的将来成为抵抗传染病和阿尔茨海默氏病的最佳分子。

图形摘要