摘要
目的:运用网络药理学与分子对接探究康妇凝胶治疗宫颈HPV感染的分子作用机制。方法:通过检索TCMSP、BATMAN-TCM数据库筛选康妇凝胶主要化学成分并获取作用靶点;通过检索OMIM、GeneCards、DisGeNET数据库挖掘宫颈HPV感染的相关靶点。对康复凝胶与宫颈HPV感染的靶点进行Venn分析获得潜在作用靶点,并进一步进行蛋白相互作用(PPI)、GO功能及KEGG通路富集分析,运用Cytoscape软件构建“药物成分-作用靶点-作用通路”相互作用网络图。最后利用Autodock vina软件对核心靶点和对应活性成分进行分子对接,验证预测结果。结果:康妇凝胶筛选获得91个活性成分,相关靶点中239个与宫颈HPV感染相关,其潜在调控PI3K-Akt、HIF-1、FoxO和TNF等126条信号通路。分子对接结果表明排名前5的核心靶点TP53、AKT1、STAT3、HSP90AA1、EGFR与对应活性成分均有较好结合能力。结论:康妇凝胶可以通过多成分、多靶点、多途径协同发挥治疗宫颈HPV感染作用,本研究为进一步深入探讨康妇凝胶治疗宫颈HPV的机制和临床研究提供了思路。
Objective:To explore the molecular mechanism of Kangfu Gel for treating Cervical HPV Infection based on network pharmacology and molecular docking.Methods:TCMSP and BATMAN databases were used to search the chemical composition and targets of Kangfu gel.Cervical HPV infection-related targets were searched and integrated by using OMIM,GeneCards,and DisGeNET databases.The co-targets of Kangfu gel and the disease were obtained by Venn analysis and protein-protein interaction(PPI),gene ontology(GO)function,and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway for enrichment analysis.The interaction network diagram of“components-targets-pathways”was constructed by Cytoscape software.Moreover,the Autodock vina software was used to molecularly dock small molecules and core receptor macromolecules.Results:A total of 91 active compounds related to Kangfu gel were screened.239 targets were related to cervical HPV infection,which potentially regulated 126 signal pathways including signal pathways of PI3K-Akt,HIF-1,FoxO and TNF.The molecular docking results showed that the top 5 core targets of TP53,AKT1,STAT3,HSP90AA1,and EGFR had good binding ability with the corresponding active ingredients.Conclusion:Kangfu gel for treating cervical HPV infection has the characteristics of multi-target,multi-channel,and multi-molecule compatibility.This research provided ideas of further researches on the mechanism and clinical effect of Kangfu gel for treating cervical HPV infection.
作者
刘倩
张静
韩福国
范雪梅
郝艳丽
史云
刘清飞
LIU Qian;ZHANG Jing;HAN Guofu;FAN Xuemei;HAO Yanli;SHI Yun;LIU Qingfei(College of Pharmacy, Shaanxi University of Chinese Medicine, Xianyang, Shaanxi Province, 712046;School of Pharmaceutical Sciences, Tsinghua University;Dongzhimen Hospital, Beijing University of Chinese Medicine)
出处
《中国计划生育学杂志》
2021年第12期2498-2502,2725,2726,共7页
Chinese Journal of Family Planning
基金
清华大学-鲁汶大学合作项目(BIL10/20T/BOF-BWS)。
