基于网络药理学和分子对接探讨"大黄-白芷"药对治疗慢性难愈创面的作用机制OA
Discussion on Mechanisms of"Dahuang(Rhei Radix et Rhizoma)-Baizhi(Angelicae Dahuricae Radix)"for Chronic Refractory Wounds Based on Network Pharmacology and Molecular Docking
目的 通过网络药理学方法联合分子对接技术,探索大黄-白芷药对治疗慢性难愈创面的可能作用机制.方法 利用TCMSP、UniProt数据库获取大黄-白芷药对的活性成分及其对应靶点蛋白.利用四个数据库Drug Bank、OMIM、TTD和Gene Cards检索慢性难愈创面的相关靶点,利用Venny 2.1.0在线分析工具筛选出药对与疾病的交集靶点.运用Cytoscape 3.10.3软件搭建"药物活性成分与核心靶点"的相互作用网络图,并根据度值筛选出排名前五的关键活性成分,继而利用STRING数据库构建药对与疾病的PPI网络,并进行富集分析.根据度值大小选出排名前5的靶蛋白,并利用PubChem数据库、Uniport数据库,ChemBio 3D、PyMOL 2.5、Autodock等软件预测其与排名前5的核心成分结合活性.结果 通过数据库筛选,共获得药对的活性成分426种,其中,有251个活性成分的靶点与慢性难愈创面的靶点存在交集,采用度值作为关键指标排序筛选后获得5个核心靶标基因,分别是SRC、PIK3R1、GRB2、AKT1、EGFR.分子对接研究表明,大黄-白芷所含的活性成分与前期筛选的5个核心靶标均表现出较强的结合稳定性.结论 大黄-白芷药对的主要活性成分很大程度上是通过调节SRC、PIK3R1、GRB2、AKT1、EGFR等核心靶点,参与调控癌症相关通路、脂质代谢与动脉粥样硬化通路、糖尿病性心肌病通路、孕酮介导的卵母细胞成熟通路等途径,发挥对慢性难愈创面的治疗作用.
Objective To explore the possible mechanism of Dahuang(Rhei Radix et Rhizoma)-Baizhi(Angelicae Dah-uricae Radix)in the treatment of chronic refractory wounds based on the methods of network pharmacology and the verifi-cation of molecular docking.Methods The TCMSP and UniProt databases were used to obtain the active components and potential targets.Drug Bank,OMIM,TTD and Gene Cards were used to search for the relevant targets of chronic refractory wounds,and the Venny 2.1.0 online analysis tool was used to take the intersection of the drug pair with disease-related targets.Cytoscape 3.10.3 software was used to construct the"active ingredient-core target"interaction network diagram,and the top five key active ingredients were ranked according to the degree of value,and then the protein-protein interac-tion(PPI)network was constructed by using the STRING database to analyze the PPI network for the treatment of chronic difficult-to-heal wounds.The network was used in the STRING database,and enrichment analysis was performed.The top 5 target proteins were screened according to the degree value size,and their binding activities to the top 5 core compo-nents were predicted using the PubChem database,Uniport database,ChemBio 3D,PyMOL 2.5,Autodock and other soft-ware.Results A total of 426 active ingredients were obtained from the database.Among them,251 genes intersected among the targets of the active ingredients and chronic refractory wounds,and 5 core targets were obtained according to the ranked size of the degree value,which were SRC,PIK3R1,GRB2,AKT1,EGFR,etc.The molecular docking analysis showed that the active ingredients of Dahuang(Rhei Radix et Rhizoma)-Baizhi(Angelicae Dahuricae Radix)and the core targets had good binding Stability.Conclusion The main active ingredients of Dahuang(Rhei Radix et Rhizoma)-Baizhi(Angelicae Dahuricae Radix)may be involved in the regulation of cancer-related pathways,lipid metabolism,atherosclero-sis pathway,diabetic cardiomyopathy pathway and progesterone-mediated oocyte maturation pathway through the regula-tion of core targets,such as SRC,PIK3R1,GRB2,AKT1 and EGFR,and play a therapeutic role in the treatment of chron-ic refractory wounds.
张文怡;杜娟娇;许畅;韩佳梦
广西中医药大学,广西 南宁 530001广西中医药大学第一附属医院,广西 南宁 530001广西中医药大学,广西 南宁 530001广西中医药大学,广西 南宁 530001
医药卫生
大黄白芷慢性难愈创面网络药理分子对接作用机制
Rheum officinaleAngelica dahuricachronic refractory woundsnetwork pharmacologymolecular dock-ingmechanism of action
《实用中医内科杂志》 2026 (6)
29-34,后插1-后插5,11
国家自然科学基金项目(81360572)
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