Mechanisms of Compound Sophora flavescens (Kushen) Decoction for the Treatment of Ulcerative Colitis Based on Network Pharmacology and Molecular Docking Technology.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL

Current computer-aided drug design Pub Date : 2022-04-06 DOI:10.2174/1573409918666220406103708

Zijing Peng, Zhuoling Zheng, Min Gao, Li Qin, Lixiong Xiong, Xiaoyan Li, Jingwen Xie

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Abstract

BACKGROUND The Compound Sophora flavescenes (Kushen) Decoction was found to reduce the inflammatory symptom of Ulcerative colitis (UC). However, there exists a very limited understanding of the molecular pharmacological mechanisms. OBJECTIVE To explore the mechanism of Compound Sophora flavescens (Kushen) Decoction in treating ulcerative colitis from the perspective of network pharmacology. METHODS Active components and potential targets of Compound Sophora flavescens (Kushen) Decoction were obtained through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) database. GeneCards and other databases were used to predict and screen ulcerative colitis related genes. Cytoscape software was applied to construct "drug-active component-disease-target" network. GO function and KEGG pathway enrichment analysis revealed the potential pathway of the Compound Sophora flavescenes (Kushen) Decoction for UC. RESULTS After screening, a total of 124 active ingredients and 163 potential therapeutic targets for UC, were obtained for the Compound Sophora flavescens (Kushen) Decoction. Protein interaction network analysis showed that 15 key targets could be identified for the possible treatment of UC. GO and KEGG analysis showed that the active ingredients in the Compound Sophora flavescens (Kushen) Decoction were mainly enriched in 2556 biological processes and 172 signaling pathways. CONCLUSION The study showed that the Compound Sophora flavescens (Kushen) Decoction has therapeutic effects on UC through multi-component, multi-target, and multi-pathway.

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基于网络药理学和分子对接技术的复方苦参汤治疗溃疡性结肠炎的机制研究

背景复方苦参汤具有减轻溃疡性结肠炎(UC)炎症症状的作用。然而，对其分子药理学机制的了解非常有限。目的从网络药理学角度探讨复方苦参汤治疗溃疡性结肠炎的作用机制。方法通过中药系统药理学数据库与分析平台(TCMSP)数据库获取复方苦参汤的有效成分及潜在靶点。GeneCards和其他数据库用于预测和筛选溃疡性结肠炎相关基因。应用Cytoscape软件构建“药物活性成分-疾病靶点”网络。GO功能和KEGG通路富集分析揭示了复方苦参汤治疗UC的潜在途径。结果经筛选，复方苦参汤共获得124个有效成分和163个潜在治疗UC的靶点。蛋白质相互作用网络分析表明，可以确定15个可能治疗UC的关键靶点。GO和KEGG分析表明，苦参汤的有效成分主要富集于2556个生物过程和172条信号通路中。结论复方苦参汤对UC具有多组分、多靶点、多途径的治疗作用。

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来源期刊

Current computer-aided drug design 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

审稿时长

>12 weeks

期刊介绍： Aims & Scope Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.