基于分子对接和网络药理学的僵蚕息风止痉作用机制分析

Anti-convulsant mechanisms of Bombyx Batryticatus based on molecular docking and network pharmacology

目的:通过网络药理学分析和分子对接技术探讨僵蚕息风止痉作用可能的分子机制。方法:基于文献挖掘及数据库搜索获取僵蚕化学成分,利用Swiss Target Prediction数据库预测僵蚕作用靶点,应用DisGeNET数据库收集惊厥疾病相关靶点,借助Cystoscape软件与STRING数据库对交集靶点进行蛋白互作网络分析,使用DAVID数据库进行GO及KEGG富集分析,同时将成分与靶点网络分析结果进行分子对接。结果:通过文献挖掘及数据库搜索共检索出僵蚕潜在活性成分18个,有效作用靶点513个,与惊厥疾病交集靶点有22个,这些靶点主要参与了细胞过程、细胞转运活性、受体活性、对刺激应答等生物过程,涉及神经活性配体受体相互作用、抗内源性大麻素信号、胆碱能突触等9条信号通路。分子对接显示,僵蚕成分与潜在靶点具有较好的结合活性。结论:本文构建了僵蚕“药物活性成分靶点”网络,为系统阐明僵蚕息风止痉作用的分子机制提供了理论参考,同时为新药研发提供了新的思路与方法。

Objective:To explore the possible molecular mechanism of the anti-convulsant effect of Bombyx Batryticatus by network pharmacological analysis and molecular docking technology.Methods:Based on literature mining and database search,the chemical components of Bombyx Batryticatus were obtained,Bombyx Batryticatus targets were predicted using the Swiss Target Prediction database.DisGeNET database was used to collect convulsion-related genes.The relationship network of Drug-Compounds-Target was constructed through Cytoscape software,and used STRING database to construct a protein interaction network.DAVID database was used for GO and KEGG analysis of the targets,and the components and targets were molecularly docked through Auto dock.Results:Through literature mining and database searching,a total of 18 potential active components and 513 effective targets of Bombyx Batryticatus were retrieved,and 22 targets of that intersect with convulsive diseases,these targets played a role in biological processes such as the regulation of cell processes,cell transport activity and receptor activity on the cell membrane,and is mainly involved in neuroactive ligand-receptor interaction,retrograde endocannabinoid signaling,cholinergic synapse and other 9 signal pathways,molecular docking technology verified that the components of Bombyx Batryticatus had good binding activity with potential targets.Conclusion:The“Drug-Active Compounds-Target”network of Bombyx Batryticatus was constructed and may provide a theoretical reference for the systematic elucidation of the molecular mechanism of Bombyx Batryticatus anti-convulsant effect,as well as new ideas and methods for the development of new drugs.