基于网络药理学和分子对接的潜在治疗化疗所致恶心呕吐中药成分筛选及分析

Mechanism exploring of TCM in treatment of chemotherapy-induced nausea and vomiting based on network pharmacology and molecular docking

目的基于网络药理学筛选治疗化疗所致恶心呕吐(CINV)的潜在靶点、化合物及中药,并分析中药的性味归经以及中药治疗CINV的作用机制。方法利用PubChem、Swiss Target Prediction平台获得具有致吐风险的化疗药物靶点;基于Gene Cards、Drugbank及OMIM数据库收集CINV疾病靶点,取“疾病-药物”交集靶点,并通过临床指南获得CINV治疗药物靶点,将交集靶点及治疗药物靶点视为治疗CINV的潜在靶点。通过TCMSP平台筛选化合物和中药。利用Cytoscape 3.7.2建立“靶点-化合物-中药”网络图,使用网络分析功能获得重要靶点、化合物及中药,并对中药性味归经进行频率分析。结果获得35个潜在靶点、799种候选化合物和395味中药。395味中药以苦味、辛味及温性为主,主要分布在肝经和肺经中,其次是脾经及胃经。结论运用中药治疗CINV具有广阔的发展空间,该研究为CINV的中药治疗及新药的开发提供了思路及理论依据。

Objective To screen potential targets,compounds and traditional Chinese medicines(TCM)for treatment of chemotherapy-induced nausea and vomiting(CINV)based on network pharmacology,and to analyse the nature and taste of TCM and mechanisms of action of TCM in treatment of CINV.Methods PubChem and Swiss Target Prediction platform were used to obtain chemotherapeutic drug targets with risk of emesis.Gene Cards,Drugbank and OMIM database were used to collect CINV disease targets,and to obtain"disease-drug"intersection targets.And through clinical guidelines,and intersecting targets and therapeutic drug targets were considered as potential targets for treatment of CINV.Compounds and TCM were screened through TCMSP platform.Cytoscape 3.7.2 was used to build a"target-compound-Chinese medicine"network diagram,and the network analysis function was used to obtain the important targets,compounds and TCM,and frequency analysis of flavor and ascription of TCM were conducted.Results 35 potential targets,799 candidate compounds and 395 TCM were obtained.395 herbal medicines are mainly bitter,acrid and warm,mainly distributed in the liver and lung meridians,followed by the spleen and stomach meridians.Conclusion The use of TCM in treatment of CINV has a broad scope for development,and this study provides ideas and theoretical basis for the development of TCM treatment and new drugs for CINV.