鸡血藤治疗心血管疾病的生物信息学研究

Uncovering the mechanism of Spatholobus suberectus for the treatment of cardiovascular diseasebased on network pharmacology and molecular docking technology

运用网络药理学及分子对接技术探讨鸡血藤治疗心血管疾病的作用机制.通过中药系统药理学数据库与分析平台(TCMSP)获取鸡血藤中的活性成分、药物靶点,在DrugBank和OMIM数据库寻找心血管疾病相关靶点.在此基础上,将鸡血藤作用靶点与心血管疾病靶点筛重得到鸡血藤治疗心血管疾病的潜在靶点.运用在线String数据库和Cytoscape软件构建蛋白相互作用(PPI)网络,运用DAVID平台对共同靶点进行GO分析和通路分析,使用AutoDock vina软件对入血成分与关键靶点进行虚拟对接.根据筛选条件[口服生物利用度(OB)和类药性(DL)]及查阅文献资料共得到52个化学成分、226个潜在靶点,以“cardiovascular disease”为搜索条件共收集到538个疾病靶点,鸡血藤治疗心血管疾病可能涉及免疫系统、炎症过程和糖脂代谢等多种途径,鸡血藤中大多数化学成分与关键基因(即NOS3、IL-6、VEGFA、MMP9和PPARG)的结合能值<-5.0 kcal/mol.文中从网络药理学的角度预测了鸡血藤治疗心血管疾病的作用机制,提示鸡血藤治疗心血管疾病具有多成分、多靶点和多途径的特点,为进一步研究其分子机制奠定了基础.

This study is to explore the pharmacological mechanisms of Spatholobus suberectus Dunn(S.suberectus)in the treatment of cardiovascular disease using network pharmacology and molecular dockingtechnology.The active ingredients and drug targets in S.suberectus were collected from the Traditional Chinese Medicine System Pharma⁃cology Database and Analysis Platform(TCMSP).The cardiovascular disease⁃related targets were obtained from the DrugBank and OMIM databases.Further,the targets of S.suberectus and the targets of cardiovascular diseases were screened out to obtain the potential targets of S.suberectus for treating cardiovascular diseases.A protein interaction(PPI)network was constructed using the online String database and Cytoscape software.The DAVID platform was used to perform GO analysis and pathway analysis on the overlapping targets,and AutoDock vina software was used to perform molecular docking between the bio⁃active components and hub targets.According to the screening criteria oforal bioavailability(OB)and drug⁃like activity(DL)and literature review,a total of 52 chemical components and 226 potential targets were obtained,and 538 disease targets were collected using“cardiovascular disease”as the search keyword.The treatment of S.suberectus for cardiovascular diseases may involve multiple pathways such as the immune system,inflammatory process and glucose and lipid metabolism.Binding energy value of the majority of components in S.suberectus and the hub genes(i.e.NOS3,IL⁃6,VEGFA,MMP9,and PPARG)was less than-5.0 kcal/mol.This study indicated that S.suberectus in treating cardiovascular diseasehad the characteristics of multiple ingredients,multiple targets and multiple pathways,which laid a foundation forfurther research.