Department of Orthopedics, The First Affiliated Hospital of Zhejiang Chinese Medical University (Zhejiang Provincial Hospital of Traditional Chinese Medicine), Hangzhou Economic and Technological Development Zone, Hangzhou, Zhejiang, China.
Department of Breast Surgery, The First Affiliated Hospital of Zhejiang Chinese Medical University (Zhejiang Provincial Hospital of Traditional Chinese Medicine), Hangzhou Economic and Technological Development Zone, Hangzhou, Zhejiang, China.
Medicine (Baltimore). 2023 Oct 27;102(43):e35581. doi: 10.1097/MD.0000000000035581.
You-Gui-Yin (YGY) is a classic prescription for warming up kidney-Yang and filling in kidney essence in traditional Chinese medicine, and has been used to treat osteonecrosis of the femoral head (ONFH) effectively. However, the underlying mechanisms are still unknown. This study is aimed at exploring the possible mechanisms of action of the YGY in the treatment of ONFH based on network pharmacology and molecular docking. TCMSP was used to screen the active components and targets of YGY. The disease targets of ONFH were collected in several public databases. The protein-protein interaction (PPI) Network was constructed using the STRING platform. The Metascape database platform was used for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses. The key active components and core target proteins of YGY in the treatment of ONFH were verified by the molecular docking. 120 active components were obtained from YGY, among which 73 components were hit by the 117 drug-disease intersection targets. Key effective components included quercetin, kaempferol, beta-sitosterol, glycitein, beta-carotene, and so on. Core target proteins included ALB, AKT1, TNF, IL6, TP53, and so on. According to GO and KEGG analyses, there were 1762 biological processes, 94 cellular component, 138 molecular function and 187 signaling pathways involved. we selected the top 20 biological processes (BP), cellular components (CC), molecular functions (MF) and signaling pathways to draw the heat maps, showing that Lipid and atherosclerosis signaling pathway, IL-17 signaling pathway, HIF-1 signaling pathway, relaxin signaling pathway and MAPK signaling pathway and other pathways may play a key role in the treatment of ONFH by YGY. The results of molecular docking showed that key effective components and corresponding core target proteins exhibited the good binding activity. YGY can treat ONFH through multicomponents, multitargets, and multipathways, which provides a reference for the subsequent research, development of targeted drugs and clinical application.
右归丸（YGY）是中医温补肾阳、填补肾精的经典方剂，已被用于有效治疗股骨头坏死（ONFH）。然而，其潜在机制尚不清楚。本研究旨在基于网络药理学和分子对接技术探讨 YGY 治疗 ONFH 的可能作用机制。通过 TCMSP 筛选 YGY 的活性成分和靶点，从多个公共数据库中收集 ONFH 的疾病靶点。使用 STRING 平台构建蛋白质-蛋白质相互作用（PPI）网络。使用 Metascape 数据库平台进行基因本体论（GO）和京都基因与基因组百科全书（KEGG）分析。通过分子对接验证 YGY 治疗 ONFH 的关键活性成分和核心靶蛋白。从 YGY 中获得 120 种活性成分，其中 73 种成分与 117 个药物-疾病交集靶点相吻合。关键有效成分包括槲皮素、山奈酚、β-谷甾醇、大豆苷元、β-胡萝卜素等。核心靶蛋白包括 ALB、AKT1、TNF、IL6、TP53 等。根据 GO 和 KEGG 分析，涉及 1762 个生物过程、94 个细胞成分、138 个分子功能和 187 个信号通路。我们选择了前 20 个生物过程（BP）、细胞成分（CC）、分子功能（MF）和信号通路来绘制热图，表明脂质和动脉粥样硬化信号通路、IL-17 信号通路、HIF-1 信号通路、松弛素信号通路和 MAPK 信号通路等通路可能在 YGY 治疗 ONFH 中发挥关键作用。分子对接结果表明，关键有效成分及其相应的核心靶蛋白表现出良好的结合活性。YGY 可以通过多成分、多靶点、多途径治疗 ONFH，为后续的研究、靶向药物的开发和临床应用提供参考。
