基于网络药理学与分子对接探究蚕茸柱天胶囊治疗阳痿(勃起功能障碍)的作用机制

Therapeutical mechanism explore of Canrongzhutian Capsule for erectile dysfunction based on network pharmacology and molecular docking

目的通过网络药理学以及分子对接技术对蚕茸柱天胶囊治疗阳痿(erectile dysfunction,ED)的作用机制进行研究。方法通过TCMSP收集蚕茸柱天胶囊中的活性成分及相应靶点蛋白,在GeneCards中检索ED的相关疾病靶点。通过Venny 2.1将活性成分及疾病靶点取交集。通过Cytoscape 3.9.1建立交集靶点-活性成分蛋白互作网络。应用Metascape对交集靶点进行KEGG富集处理及GO分析。最终采用Pymol和Autodocktool进行分子对接,以验证网络药理学结果。结果在TCMSP中收集了11种中药成分及相应靶点蛋白。通过GeneCards检索到1973个疾病靶点,通过Venny2.1获得交集靶点161个。通过Cytoscape 3.9.1建立PPI网络。分子对接结果表明活性成分与疾病靶点间有良好的结合能力,说明网络药理学结果具有一定可靠性。结论蚕茸柱天胶囊中多种活性成分可通过多途径、多靶点对ED发挥治疗作用。

Objective To study the therapeutic characteristics of Canrongzhutian Capsule on erectile dysfunction(ED)through network pharmacology and molecular docking technology.Methods The chemical constituents and corresponding target proteins in the Canrongzhutian Capsule were collected by TCMSP.Search ED disease targets of ED in GeneCards.Venny 2.1 was used to intersect the active ingredients and disease targets.The interaction network of intersecting target-active ingredient protein was constructed by Cytoscape 3.9.1.Metascape was used to analyze the intersection targets and enrich them with KEGG.Finally,Pymol and Autodock tool were used for molecular docking to verify the previous results of network pharmacology.Results Eleven kinds of traditional Chinese medicine components and their corresponding target proteins were collected in TCMSP.A total of 1973 disease targets were retrieved by GeneCards,and 161 intersecting targets were obtained by Venny 2.1.The PPI network of active ingredient-intersection target was established by Cytoscape 3.9.1.The results of molecular docking show that the active ingredients have good binding ability with disease targets,which shows that the results of network pharmacology are reliable.Conclusion The results show that various active components in the natural capsule of Canrongzhutian can play a therapeutic role on ED through multiple channels and targets.