基于网络药理学及分子对接探究“女贞子–菟丝子”药对治疗男性不育症的作用机制

Exploration of the Mechanism of “Ligustrum lucidum-Cuscuta chinensis” in Treating Male Infertility Based on Network Pharmacology and Molecular Docking

摘要: 目的：运用网络药理学与分子对接技术初步探究“女贞子–菟丝子”药对治疗男性不育症的作用机制。方法：通过TCMSP数据库筛选“女贞子–菟丝子”药对的成分和靶点。在GeneCards、NCBI、OMIM 3个数据库中检索相关疾病靶点，通过Uniprot数据库进行靶点信息比对与校正，构建中药活性成分靶点数据库。采用Cytoscape软件构建“成分–靶点”网络，筛选出潜在有效成分。将基因导入String数据库构建“蛋白–蛋白”互作网络，筛选出潜在重要靶点。通过David数据库进行Go和KEGG富集分析，并进行分子对接验证。结果：在TCMSP数据库下载“菟丝子–女贞子”药对化合物对应靶点共346个。在OMIM数据库与Gene Cards数据库收集到男性不育症共计6002个靶点。通过构建“成分–靶点–通路”网络，最终筛选出5个核心靶点(BCL2、MMP9、AKT1、ESR1和EGFR)和5个潜在活性成分(eriodyctiol、Isorhamnetin、Kaempferol、Luteolin和quercetin)。结论：“菟丝子–女贞子”药对男性不育症具有潜在的治疗作用。

Abstract: Objective: To explore the potential mechanism of the “Ligustrum lucidum-Cuscuta chinensis” herbal pair in treating male infertility by using network pharmacology and molecular docking techniques. Methods: The components and targets of the “Ligustrum lucidum-Cuscuta chinensis” herbal pair were screened through the TCMSP database. The related targets of male infertility were searched in the OMIM database and Gene card database. The “component-target” network was constructed by Cytoscape 3.7.2 to screen out potential active components. The “protein-protein” interaction network was constructed by importing genes into the String database to screen out potential important targets. Go and KEGG enrichment analysis was conducted through the David database. Molecular docking verification was performed using AutodockTools 1.5.6 software. Results: A total of 346 target points corresponding to the compounds of the “Cuscuta chinensis-Ligustrum lucidum” drug pair were downloaded from the TCMSP database. A total of 6002 target points related to male infertility were collected from the OMIM database and the Gene Cards database. Through the construction of the “component-target-pathway” network, five core target points (BCL2, MMP9, AKT1, ESR1 and EGFR) and five potential active components (eriodyctiol, isorhamnetin, kaempferol, luteolin and quercetin) were finally screened out. Conclusion: The “Ligustrum lucidum-Cuscuta chinensis” herbal pair has potential therapeutic effects on male infertility.