基于网络药理学和分子对接技术探讨贯叶金丝桃抗癌作用机制  

A Study on the Mechanism of Hypericum perforatum L.in the Treatment of Cancer Based on Network Pharmacology and Molecular Docking Technology

作　　者：万美霞 宏亚丽 万燊燚 WAN Mei-xia;HONG Ya-li;WAN Shen-yi(College of Qibo Medicine,Longdong University,Qingyang 745000,Gansu;Department of General Surgery,Jiaozhou Hospital Affiliated to Dongfang Hospital of Tongji University,Qingdao 266000,Shandong)

机构地区：[1]陇东学院岐伯医学院,甘肃庆阳745000 [2]同济大学附属东方医院胶州医院,山东青岛266000

出　　处：《陇东学院学报》2022年第5期97-106,共10页Journal of Longdong University

基　　金：甘肃省科技计划项目(21JR11RM044);陇东学院青年教师创新基金项目(XYZK1606);陇东学院青年教师创新基金项目(XYZK1814)。

摘　　要：应用网络药理学技术和分子对接技术分析贯叶金丝桃(Hypericum perforatum L.)抗癌作用机制。采用中医药系统药理学(TCMSP)数据库和分析平台联合文献资料挖掘贯叶金丝桃抗癌的药效物质和药物作用靶标,在GeneCards数据库和OMIM数据库指认癌症相关靶标。采用生信可视化软件Cytoscape,使贯叶金丝桃药效物质与癌症蛋白靶标之间的关系可视化;利用String数据库对贯叶金丝桃与癌症共有基因进行可视化分析,构建了PPI网络。借助R语言软件(V4.0.3)进行GO功能富集和KEGG信号通路富集分析。对主要药效物质和网络核心基因采用AutoDock Vina(1.1.2)软件进行分子对接,并采用PyMOL(2.5.1)软件进行可视化处理。结果共筛选出贯叶金丝桃抗癌主要药效物质9个、预测贯叶金丝桃抗癌作用靶标54个,贯叶金丝桃抗癌可能相关的信号通路有121条,贯叶金丝桃抗癌预测靶标主要为EGFR、IL-6、CASP3、MAPK8、INS、VEGFA。分子对接结果显示贯叶金丝桃抗癌药效物质与预测靶标之间具有较好的结合活性。这说明贯叶金丝桃可能对前列腺癌、膀胱癌、黑色素瘤、乳腺癌具有一定的防治作用,多种活性组分作用于机体的多个生物过程。这为进一步研究贯叶金丝桃抗癌作用药效成分及其作用机制,并促进其药用植物资源开发提供了理论依据。Based on the network pharmacological method,to observe the potential molecular mechanism of Hypericum perforatum L.in the treatment of cancer.Methods:The TCMSP database was used to find the active ingredients and targets of Hypericum perforatum L.,and the genes related to cancer were collected by Gene Cards database and OMIM database.The visualization software Cytoscape was used to visualize the relationship between the pharmacodynamic substance of Hypericum perforatum L.and the cancer protein target.The string database was used to visually analyze the common genes between Hypericum perforatum L.and cancer,and the PPI network was constructed.Then,GO and KEGG pathways enrichment analysis of in potential anti-cancer targets were performed using R 4.0.3.For the main pharmacodynamic substances and network core genes,autodock Vina(1.1.2)software was used for molecular docking,and PyMOL(2.5.1)software was used for visual processing.The results showed that 9 main ingredients and 54 targets,involving 121 possible metabolic pathways related to anti-cancer were found.The network analysis showed that the principal therapeutic target of Hypericum perforatum L.were EGFR,IL-6,CASP3,MAPK8,INS and VEGFA.Molecular docking results showed that anticancer substances and predicted targets had good binding activities.Conclusion:Hypericum perforatum may play a certain role in the prevention and treatment of prostate cancer,bladder cancer,melanoma,and breast cancer.The pharmacodynamic substance of Hypericum perforatum L.have antitumor effects on many biological processes,which provides a theoretical basis for the further study of the anticancer components and mechanism of Hypericum perforatum L.,as well as the development of medicinal plant resources of Hypericum perforatum L..

关 键 词：贯叶金丝桃(Hypericum perforatum L.) 网络药理学 靶标 作用通路 分子对接 

分 类 号：R28[医药卫生—中药学]