基于数据挖掘和网络药理学探究含黄芩-白芍药对的方剂治疗溃疡性结肠炎的配伍规律及作用机制

Compatibility Regularity and Mechanisms of Couplet Medicines of Scutellaria Baicalensis-Paeonia Lactiflora in the Treatment of Ulcerative Colitis Based on Data Mining and Network Pharmacology

目的:运用数据挖掘技术研究含黄芩-白芍药对的方剂治疗溃疡性结肠炎的用药配伍规律,运用网络药理学解析含黄芩-白芍的核心药物组治疗溃疡性结肠炎的作用机制,并用分子对接进行验证。方法:通过中国知网收集含黄芩-白芍药对的方剂治疗溃疡性结肠炎的临床研究,利用软件进行药物四气五味、功效、关联规则及聚类分析,得出核心药物组。运用网络药理学获取核心药物组治疗溃疡性结肠炎的活性成分及相关靶点,用Cytoscape 3.7.2软件构建核心药物-活性成分-潜在靶点网络图。用分子对接技术验证核心靶点与中药核心成分的结合活性。结果:共得到含黄芩-白芍药对的方剂218首,其中核心药物组为黄芩、白芍、黄连、甘草、木香、白术、当归和白头翁。核心药物组治疗溃疡性结肠炎的潜在靶点有104个,其中度值排序居前8位的为蛋白激酶B1、白细胞介素1β、肿瘤蛋白53、血管内皮生长因子A、环氧合酶2、转录激活因子3、表皮细胞生长因子和趋化因子8。分子对接结果提示,核心药物组的核心成分都能与核心靶点蛋白对接,其中黄芩、白芍、甘草和白头翁的主要成分对接结果更稳定。结论:本研究探究了含黄芩-白芍药对的方剂治疗溃疡性结肠炎的用药配伍规律及作用机制,为临床和溃疡性结肠炎的进一步研究提供依据。

OBJECTIVE:To probe into the medication compatibility regularity of couplet medicines of scutellaria baicalensis-paeonia lactiflora in the treatment of ulcerative colitis(UC)based on data mining technology,and to analyze the mechanism of the core drug group of scutellaria baicalensis-paeonia lactiflora in the treatment of UC based on network pharmacology,and to perform verification by using molecular docking technology.METHODS:Clinical researches on couplet medicines of scutellaria baicalensis-paeonia lactiflora in the treatment of UC were collected by retrieving CNKI,analysis on four properties and five flavors,efficacy,association rules and cluster analysis were conducted,so that the core drug group was obtained.Network pharmacology was used to acquire the active components and related targets of core drug group for the treatment of UC,the Cytoscape 3.7.2 software was used to construct the core drug-active component-potential target network diagram.Molecular docking technology was used to verifying the binding activity of core target and core component.RESULTS:A total of 218 formulas of couplet medicines of scutellaria baicalensis-paeonia lactiflora were obtained,the core drug group was scutellaria baicalensis,paeonia lactiflora,coptidis rhizoma,radix glycyrrhizae,radix aucklandiae,atractylodes macrocephala,angelica sinensis and pulsatilla chinensis regel.There were 104 potential targets in the core drug group for the treatment of UC,among which the top 8 ranked by degree values were protein kinase B1,interleukin 1β,tumor protein 53,vascular endothelial growth factor A,cyclooxygenase 2,transcriptional activator 3,epidermal growth factor and chemokine 8.Results of molecular docking suggest that all the core components of core drug group can dock with the core target protein,among which the docking results of the main components of radix scutellariae,radix paeoniae alba,radix glycyrrhizae and pulsatilla chinensis regel were more stable.CONCLUSIONS:The investigation on the medication compatibility regularity and mechanism of couplet medicines of scutellaria baicalensis-paeonia lactiflora in the treatment of UC will provide a basis for further clinical and UC research.