基于网络药理学和分子对接探讨二至丸治疗黄褐斑的作用机制  

Mechanism of Erzhi pill in treating melasma based on network pharmacology and molecular docking

作　　者：薛文君 张鸣飞 唐志坤[2] XUE Wenjun;ZHANG Mingfei;TANG Zhikun(The First Clinical Medical College,Shandong University of Traditional Chinese Medicine,Jinan 250014,China;Department of Cosmetic Dermatology,Affiliated Hospital of Shandong University of Traditional Chinese Medicine,Jinan 250013,China)

机构地区：[1]山东中医药大学第一临床医学院,济南250014 [2]山东中医药大学附属医院美容皮肤科,济南250013

出　　处：《药学前沿》2025年第4期541-550,共10页China Pharmacist

基　　金：山东省中医药管理局基金项目(鲁卫函[2020]132号)。

摘　　要：目的运用网络药理学和分子对接技术分析二至丸治疗黄褐斑的作用机制。方法利用中药系统药理学数据库与分析平台(TCMSP)检索二至丸的主要化学成分并筛选中药有效活性靶点,在GeneCards、DisGeNET、TTD、DrugBank数据库检索黄褐斑疾病靶点,筛选二者的交集靶点并输入String平台,构建蛋白质互作网络,利用CytoScape数据库筛选出核心靶点,并使用David平台富集分析,使用CytoScape 3.9.1软件构建“二至丸成分-黄褐斑靶点-通路”网络,通过CB-Dock2分子对接在线平台进行分子对接验证。结果二至丸通过槲皮素、山奈酚、木犀草素、β-谷甾醇、金合欢素、红车轴草素、女贞果苷C、花旗松素、蟛蜞菊内脂、圣草酚等核心活性成分,作用于化学致癌作用-受体激活通路、癌症相关通路、细胞色素P450介导的外源代谢、雌激素信号通路、卵巢类固醇、类固醇激素生物合成、代谢通路等通路,作用于前列腺素过氧化合酶1、前列腺素过氧化合酶2、细胞色素P4501A1、细胞色素P4503A4、表皮细胞生长因子靶点,起到治疗黄褐斑的作用。分子对接结果显示,98%的核心活性成分与核心靶点之间结合能均≤-7 kcal/mol,具备稳固的结合效应。结论二至丸可通过多组分、多靶点及多通路实现治疗黄褐斑的作用。Objective To analyze the mechanism of Erzhi pill in the treatment of melasma using network pharmacology method and molecular docking verification.Methods The main chemical composition of Erzhi pill were retrieved through the database of TCMSP and the effective active targets of traditional Chinese medicine were screened.The targets of melasma disease were searched in GeneCards,DisGeNET,TTD,and DrugBank databases,and then the intersecting targets were screened and inputted into String platform to construct the protein interaction network.The core targets were screened by CytoScape database and David platform was used for enrichment analysis.CytoScape 3.9.1 software was used to construct a“component-target-pathway”network of Erzhi Pill,and the molecular docking verification was conducted through the CB-Dock2 online platform.Results The main active ingredients of Erzhi pill including quercetin,kaempferol,luteolin,β-sitosterol,acacetin,pratensein,lucidumoside C,taxifolin,wedelolactone,eriodictyol,etc.act on pathways such as chemical carcinogenicity-receptor activation pathway,cancer-related pathways,cytochrome P450-mediated xenobiotic metabolism,estrogen signaling pathways,ovarian steroid,steroid hormone biosynthesis and metabolic pathways.These components play their roles through core targets such as PTGS2,PTGS1,CYP1A1,CYP3A4 and EGF to treat melasma.Molecular docking results indicate that 98%of the core active ingredients have a binding energy of≤-7 kcal/mol with the core targets,demonstrating a stable binding effect.Conclusion Erzhi pill exerts its therapeutic effects on melasma through multi-component,multi-target,and multi-pathway mechanisms.

关 键 词：二至丸 黄褐斑 网络药理学 靶点预测 分子对接 

分 类 号：R966[医药卫生—药理学]