摘要
基于网络药理学及分子对接方法揭示芒柄花素及5个代谢产物对心血管疾病的作用机制.利用Pubchem、SwissADME、SwissTargetPredietion和GeneCards等数据库对药物和疾病进行靶点预测和筛选,用Venny2.1.0收集药物和疾病靶点的交集,String绘制交集靶点PPI网络图,RCSB PDB选取有效成分靶点中的主要蛋白片段,再利用Auto Dock、Pymol、PMW等数据库进行分子对接验证,最后得到6个异黄酮治疗心血管疾病的主要靶点.该研究为芒柄花素应用于心血管疾病的治疗奠定了基础.
Abstract
Based on network pharmacology and molecular docking methods,this study explores the mechanism of action of formononetin and its 5 metabolites in the treatment of cardiovascular diseases.Using databases such as Pubchem,SwissADME,SwissTargetPrediction,and GeneCards for target prediction and screening of drugs and diseases,Venny2.1.0 was used to collect the intersection of drugs and disease targets,String was used to draw the PPI network diagram of the intersection target,RCSB PDB was used to select the main protein fragments from the active ingredient targets,and then Auto Dock,Pymol,PMW and other databases were used for molecular docking verification,Finally,six main targets for the treatment of cardiovascular diseases with isoflavones were identified.This study lays the foundation for the application of formononetin in the treatment of cardiovascular diseases.
NETL
NSTL
万方数据