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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Molecular modeling study for the design of novel acetyl-CoA carboxylase inhibitors using 3D QSAR, molecular docking and dynamic simulations
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Molecular modeling study for the design of novel acetyl-CoA carboxylase inhibitors using 3D QSAR, molecular docking and dynamic simulations

机译：三维QSAR，分子对接与动态模拟新型乙酰-CoA羧化酶抑制剂设计的分子造型研究

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Acetyl-CoA carboxylase (ACC) enzyme plays an important role in the regulation of biosynthesis and oxidation of fatty acids. ACC is a recognized drug target for the treatment of obesity and diabetes. Combination of ligand and structure-based in silico methods along with activity and toxicity prediction provides best lead compounds in the drug discovery process. In this study, a data-set of 100 ACC inhibitors were used for the development of comparative molecular field analysis (CoMFA) and comparative molecular similarity index matrix analysis (CoMSIA) models. The generated contour maps were used for the design of novel ACC inhibitors. CoMFA and CoMSIA models were used for the predication of activity of designed compounds. In silico toxicity risk prediction study was carried out for the designed compounds. Molecular docking and dynamic simulations studies were performed to know the binding mode of designed compounds with the ACC enzyme. The designed compounds showed interactions with key amino acid residues important for catalysis, and good correlation was observed between binding free energy and inhibition of ACC.
机译：乙酰-CoA羧化酶（Acc）酶在生物合成和脂肪酸氧化的调节中起重要作用。 ACC是一种肥胖和糖尿病治疗的公认药物目标。配体和结构的组合基于Silico方法以及活性和毒性预测在药物发现过程中提供最佳的铅化合物。在该研究中，使用100个ACC抑制剂的数据集用于发展对比分子场分析（COMFA）和比较分子相似性指数矩阵分析（COMSIA）模型。所生成的轮廓图用于新型ACC抑制剂的设计。 COMFA和COMSIA模型用于预测设计化合物的活动。在硅毒性风险预测研究中，进行了设计的化合物。进行分子对接和动态模拟研究以了解设计化合物与ACC酶的结合模式。所设计的化合物显示与关键氨基酸残基的相互作用对于催化很重要，并且在结合自由能和抑制作用之间观察到良好的相关性。

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