基于网络药理学和分子对接探讨还少丹治疗少弱精子症作用机制  

Mechanism of Huanshao Pellets in Treating Oligonasthenospermia Based on Network Pharmacology and Molecular Docking

作　　者：宋佳怡 周旋 沈宏平 刘亚华 陈云杰 蔡以力 张元斌 陈雪琴 SONG Jiayi;ZHOU Xuan;SHEN Hongping;LIU Yahua;CHEN Yunjie;CAI Yili;ZHANG Yuanbin;CHEN Xueqin(The First Affiliated Hospital of Ningbo University,Ningbo Zhejiang 315010,China)

机构地区：[1]宁波大学附属第一医院,浙江宁波315010

出　　处：《新中医》2025年第4期1-8,共8页New Chinese Medicine

基　　金：浙江省医药卫生科技计划项目(2024KY307);宁波市重大科技任务攻关项目(2022Z148)。

摘　　要：目的:基于网络药理学和分子对接探讨还少丹治疗少弱精子症的潜在作用机制。方法:应用中药系统药理学数据库与分析平台(TCMSP)、中医药整合药理学研究平台(TCMIP)获取中药有效成分,利用GEO数据库检索疾病相关基因,将中药基因与疾病基因进行交集分析,使用STRING平台进行PPI蛋白互作网络构建,借助Cytoscape软件对共同基因进行分析,采用R软件对交集基因进行GO功能分析及KEGG通路分析;采用AutoDock Tools、QuickVina-W等软件进行分子对接,验证分析结果的准确性。结果:获得中药有效成分195个,作用基因1101个,药物-疾病交集靶点108个,8个核心药效分子为豆甾醇、槲皮素、黄豆黄素、玉兰脂素B、山柰酚、车叶草苷四乙酸脂、苏齐内酯、过氧麦角甾醇,关键靶点为CDC25A、TOP2A、AURKA、CHEK1、PLK1、KIF11、PLK4、TTK。GO功能结果显示还少丹治疗少弱精子症的生物过程主要富集于磷酸化、激酶活性调节、类固醇代谢、脂质代谢、激素代谢调节等。KEGG通路主要富集于钙信号通路、Rap1、Ras、MAPK、PI3K-Akt、AMPK、FoxO信号通路以及细胞周期、胞葬作用等。分子对接显示核心药效成分与预测作用靶点均有良好的对接活性。结论:还少丹治疗少弱精子症的作用机制可能是通过豆甾醇、槲皮素、黄豆黄素等药效分子,经过钙信号通路、Rap1、Ras等信号通路,作用于CDC25A、TOP2A、AURKA等关键靶点,经过磷酸化、激酶活性调节、类固醇代谢等多个生物过程,最终起到治疗少弱精子症的作用。Objective:To discuss the potential mechanism of Huanshao Pellets in treating oligonasthenospermia based on network pharmacology and molecular docking.Methods:The effective components of Chinese medicinals were obtained by TCMSP and TCMIP.The GEO database was used to search for desease-related genes,and the intersection analysis of Chinese medicinal genes and disease genes was carried out.The PPI protein interaction network was constructed via STRING platform.The common genes were analyzed by Cytoscape software,and the intersection genes were analyzed by GO function and KEGG pathway by R software.The molecular docking software such as AutoDock Tools and QuickVina-W was used to verify the accuracy of the analysis results.Results:The research obtained 195 active components,1101 active genes,108 medicinal-disease intersection targets,and 8 core pharmacodynamic molecules,including stigmasterol,quercetin,daidzein,denudatin B,kaempferol,asperuloside tetraacetate,suchilactone,ergosterol peroxide.The key targets were CDC25A,TOP2A,AURKA,CHEK1,PLK1,KIF11,PLK4 and TTK.GO function results showed that the biological processes of the treatment of oligonasthenospermia by Huanshao Pellets were mainly concentrated in phosphorylation,regulation of kinase activity,steroid metabolism,lipid metabolism and hormone metabolism.KEGG pathway was mainly enriched in calcium signaling pathway,Rap1,Ras,MAPK,PI3K-Akt,AMPK,FoxO signaling pathway,cell cycle,exocytosis and so on.Molecular docking showed that the core pharmacodynamic components had good docking activity with the predicted action targets.Conclusion:The mechanism of action of Huanshao Pellets in treating oligoasthenospermia may be through the pharmacodynamic molecules such as stigmasterol,quercetin and daidzein,through the calcium signaling pathway,Rap1,Ras and other signaling pathways,acting on the key targets such as CDC25A,TOP2A,AURKA,and through multiple biological processes such as phosphorylation,kinase activity regulation,and steroid metabolism.Finally,the effect of treatment

关 键 词：还少丹 少弱精子症 网络药理学 分子对接 槲皮素 豆甾醇 

分 类 号：R289.9[医药卫生—方剂学]