新活性化合物与乙酰胆碱酯酶的分子对接

Current Research in Bioinformatics Pub Date : 2019-01-01 DOI:10.3844/ajbsp.2019.18.20

Lemaoui Tarek, Hammoudi Nour El Houda, Benguerba Yacine, Attoui Ayoub

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引用次数: 6

摘要

分子对接是结构分子生物学和计算机辅助药物设计的重要手段。配体与蛋白质对接的目的是预测配体与已知三维结构的蛋白质的主要结合模式。有效的对接方法可以有效地搜索高维空间，并找到一个评分函数来正确地对候选对接进行排序(Morris et al.， 2008)。本研究对54种乙酰胆碱酯酶抑制剂进行了分子对接研究。

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Molecular Docking of New Active Compounds Towards the Acetylcholinesterase Enzyme

Molecular docking is a key instrument in structural molecular biology and computer-assisted drug design. The objective of ligand-protein docking is to expect the main binding mode(s) of a ligand with a protein of known three-dimensional structure. Effective docking methods search high-dimensional spaces effectively and finding a scoring function that correctly ranks candidate dockings (Morris et al., 2008). In this study molecular docking study was performed for 54 Acetylcholinesterase Inhibitors compounds.

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Current Research in Bioinformatics

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