基于网络药理学及分子对接技术探讨金匮肾气丸“异病同治”多囊卵巢综合征和甲状腺功能减退的作用机制  

Mechanism of Jinkui Shenqi pills in treating polycystic ovary syndrome and hypothyroidism with concept of "same treatment for different diseases" based on network pharmacology and molecular docking technology

作　　者：何佳宁 赵伟博 王佩娟[3] HE Jianing;ZHAO Weibo;WANG Peijuan(Graduate School of Nanjing University of Traditional Chinese Medicine,Nanjing,Jiangsu 210023,China;Obstetrics and Gynecology Department of Wuxi Hospital of Traditional Chinese Medicine,Wuxi,Jiangsu 214000,China;Department of Obstetrics and Gynecology of Jiangsu Provincial Hospital of Integration Chinese and Western Medicine,Nanjing,Jiangsu 210028,China)

机构地区：[1]南京中医药大学研究生院,江苏南京210023 [2]无锡市中医医院妇产科,江苏无锡214000 [3]江苏省中西医结合医院妇产科,江苏南京210028

出　　处：《安徽医药》2024年第3期462-469,I0001,I0002,共10页Anhui Medical and Pharmaceutical Journal

基　　金：国家自然科学基金面上项目(82074487);第三批江苏省名老中医药专家传承工作室建设项目(苏中医科教[2019]10号);王佩娟全国名老中医药专家传承工作室建设项目(国中医药人教函[2022]75号)。

摘　　要：目的 以中医“异病同治”理论为依据,采用网络药理学与分子对接方法探究金匮肾气丸对多囊卵巢综合征和甲状腺功能减退的作用机制。方法 自2022年3—10月通过中药系统药理学数据库与分析平台(TCMSP)检索获取金匮肾气丸活性成分及潜在靶点,利用DrugBank、GeneCards数据库获取疾病靶点,将两者取交集获取共有靶点,通过STRING11.5数据库构建蛋白质-蛋白质相互作用(PPI)网络,使用Cytoscape 3.7.1构建金匮肾气丸“药物-疾病-靶点”网络,利用R语言对共有靶点进行富集分析,运用SYBYL-X 2.0软件进行分子对接。结果 筛选得到疾病与药物共有靶点65个,核心靶点主要涉及血管内皮生长因子A(VEGFA)、白细胞介素-6(IL-6)、肿瘤坏死因子α(TNF-α)、胱天蛋白酶-3(CASP-3)、细胞肿瘤抗原p53(TP53)、基质金属蛋白酶-9(MMP-9)等,潜在靶点主要富集在AGE-RAGE信号通路、癌症的途径、PI3K-Akt信号通路、胰岛素抵抗、JAK-STAT信号通路等多条信号通路中。结论 金匮肾气丸中多种活性成分通过多靶点、多途径发挥抑制炎症反应及细胞凋亡、促进组织血管生成等作用,初步揭示了金匮肾气丸“异病同治”多囊卵巢综合征与甲状腺功能减退的潜在靶点与现代生物学机制,为深入研究开展实验及临床应用提供参考。Objective To explore the mechanism of Jinkui Shenqi pills on polycystic ovary syndrome(PCOS) and hypothyroidism based on the theory of "same treatment for different diseases" in traditional Chinese medicine(TCM) by network pharmacology and molecular docking method.Methods From March 2022 to October 2022,the active components and potential targets of Jinkui Shenqi pills were retrieved from the Traditional Chinese Medicine System Pharmacology Database and Analysis Platform(TCMSP),and the disease targets were obtained from the DrugBank and GeneCards databases,and the common targets were obtained by intersection of them.The protein-protein interaction(PPI) networkwas constructed by STRING11.5 database,the "drug-disease-target" network of Jinkui Shenqi pills was constructed Cytoscape 3.7.1.The enrichment analysis for common targets was performed by R language,and the molecular docking was performed by SYBYL-X 2.0 software.Results There were 65 common targets for screening diseases and drugs,and the core targets mainly involved vascular endothelial growth factor A(VEGFA),interleukin-6(IL-6),tumor necrosis factor α(TNF-α),caspase-3(CASP-3),cell tumor antigen p53(TP53),matrix metalloproteinase-9(MMP-9),etc.The potential targets were mainly enriched in AGE-RAGE signaling pathway,cancer pathway,PI3K-Akt signaling pathway,insulin resistance,JAK-STAT signaling pathway and other signaling pathways.Conclusions Various active components in Jinkui Shenqi Pill can inhibit inflammatory response and apoptosis,and promote tissue angiogenesis through multiple targets and multiple pathways.The potential targets and modern biological mechanisms of ovarian syndrome and hypothyroidism provide references for in-depth research and experimental and clinical applications.

关 键 词：中草药 异病同治 金匮肾气丸 网络药理学 分子对接 多囊卵巢综合征 甲状腺功能减退 

分 类 号：R285[医药卫生—中药学]