基于分子对接技术模拟预测复明片对M胆碱受体的作用

【目的】采用分子对接技术模拟预测复明片与M胆碱受体的作用关系。【方法】建立复明片活性成分数据库,采用Autodocking vina等软件,以M胆碱受体蛋白激动剂IX0作为配体,建立M胆碱受体蛋白的活性位点,对复明片中活性成分进行分子对接模拟预测。【结果】以自带配体IX0(-6.5 kcal/mol)为阈值,复明片中共有217种成分与M胆碱受体蛋白对接亲和力在阈值之上。复明片中活性成分主要作用于以ALA-194、ASN-108、ASN-404、ASP-103、CYS-429、PHE-195、SER-107、TRP-155、TRP-400、TYR-403、TYR-426、TYR-430、VAL-111等氨基酸残基组成的活性位点。【讨论】复明片中活性成分与M胆碱受体蛋白能够成功进行分子对接,其对接位点信息有助于研究复明片活性物质与M胆碱受体的作用机制的阐释及发现新型抗青光眼药物提供参考。

Objective:The molecular docking technology was used to simulate and predict the relationship between Fumingpian tablets and M choline receptors.Methods:We established the active ingredient database of Fumingpian tablets,used software such as Autodocking vina,and used M choline receptor protein agonist IX0 as a ligand,so as to establish the active site of M choline receptor protein and perform molecular analysis on the active ingredients in Fumingpian tablets Docking simulation prediction.Results:Taking the self-ligand IX0(-6.5 kcal/mol)as the threshold,a total of 217 components in Fumingpian tablets have a docking affinity with M choline receptor protein above the threshold.The active ingredients in Fumingpian tablets mainly act on ALA-194,ASN-108,ASN-404,ASP-103,CYS-429,PHE-195,SER-107,TRP-155,TRP-400,TYR-403,TYR-426,TYR-430,VAL-111 and other active sites composed of amino acid residues.Discussion:The active components of Fumingpian tablets can successfully dock with M-choline receptor proteins,and the information of their binding sites is helpful to study themechanism of interaction between active substances and M-choline receptors,and provide a reference for the discovery of new anti-glaucoma drugs.