Exploring the Mechanisms of Self-made Kuiyu Pingchang Recipe for the Treatment of Ulcerative Colitis and Irritable Bowel Syndrome using a Network Pharmacology-based Approach and Molecular Docking.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL

Current computer-aided drug design Pub Date : 2024-01-01 DOI:10.2174/1573409919666230515103224

Yong Wen, Xiaoxiang Wang, Ke Si, Ling Xu, Shuoyang Huang, Yu Zhan

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引用次数: 0

Abstract

Background: Ulcerative colitis (UC) and irritable bowel syndrome (IBS) are common intestinal diseases. According to the clinical experience and curative effect, the authors formulated Kuiyu Pingchang Decoction (KYPCD) comprised of Paeoniae radix alba, Aurantii Fructus, Herba euphorbiae humifusae, Lasiosphaera seu Calvatia, Angelicae sinensis radix, Panax ginseng C.A. Mey., Platycodon grandiforus and Allium azureum Ledeb.

Objective: The aim of the present study was to explore the mechanisms of KYPCD in the treatment of UC and IBS following the Traditional Chinese Medicine (TCM) theory of "Treating different diseases with the same treatment".

Methods: The chemical ingredients and targets of KYPCD were obtained using the Traditional Chinese Medicine Systems Pharmacology database and analysis platform (TCMSP). The targets of UC and IBS were extracted using the DisGeNET, GeneCards, DrugBANK, OMIM and TTD databases. The "TCM-component-target" network and the "TCM-shared target-disease" network were imaged using Cytoscape software. The protein-protein interaction (PPI) network was built using the STRING database. The DAVID platform was used to analyze the Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways. Using Autodock Tools software, the main active components of KYPCD were molecularly docked with their targets and visualized using PyMOL.

Results: A total of 46 active ingredients of KYPCD corresponding to 243 potential targets, 1,565 targets of UC and 1,062 targets of IBS, and 70 targets among active ingredients and two diseases were screened. Core targets in the PPI network included IL6, TNF, AKT1, IL1B, TP53, EGFR and VEGFA. GO and KEGG enrichment analysis demonstrated 563 biological processes, 48 cellular components, 82 molecular functions and 144 signaling pathways. KEGG enrichment results revealed that the regulated pathways were mainly related to the PI3K-AKT, MAPK, HIF-1 and IL-17 pathways. The results of molecular docking analysis indicated that the core active ingredients of KYPCD had optimal binding activity to their corresponding targets.

Conclusion: KYPCD may use IL6, TNF, AKT1, IL1B, TP53, EGFR and VEGFA as the key targets to achieve the treatment of UC and IBS through the PI3K-AKT, MAPK, HIF-1 and IL-17 pathways.

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利用网络药理学方法和分子对接探索自制魁玉平昌方治疗溃疡性结肠炎和肠易激综合征的机理

背景：溃疡性结肠炎（UC）和肠易激综合征（IBS）是常见的肠道疾病。根据临床经验和疗效，作者配制了由白芍、枳壳、玉竹、石菖蒲、当归、人参、桔梗、薤白组成的 "魁玉平昌煎"：本研究的目的是根据中医 "异病同治 "的理论，探讨 KYPCD 治疗 UC 和 IBS 的机制：方法：利用中药系统药理学数据库和分析平台（TCMSP）获得KYPCD的化学成分和靶点。利用 DisGeNET、GeneCards、DrugBANK、OMIM 和 TTD 数据库提取 UC 和 IBS 的靶点。使用 Cytoscape 软件绘制了 "中医药成分-靶点 "网络和 "中医药共享靶点-疾病 "网络。蛋白质-蛋白质相互作用（PPI）网络是利用 STRING 数据库建立的。DAVID 平台用于分析基因本体（GO）和京都基因组百科全书（KEGG）通路。利用 Autodock Tools 软件，KYPCD 的主要活性成分与其靶标进行了分子对接，并利用 PyMOL 进行了可视化：结果：共筛选出 46 种 KYPCD 活性成分对应 243 个潜在靶点，其中 1,565 个是 UC 的靶点，1,062 个是 IBS 的靶点，还有 70 个靶点介于活性成分和两种疾病之间。PPI网络中的核心靶点包括IL6、TNF、AKT1、IL1B、TP53、EGFR和VEGFA。GO 和 KEGG 富集分析显示了 563 个生物过程、48 个细胞组分、82 个分子功能和 144 个信号通路。KEGG 富集结果显示，受调控的通路主要与 PI3K-AKT、MAPK、HIF-1 和 IL-17 通路有关。分子对接分析结果表明，KYPCD的核心活性成分与相应靶点具有最佳结合活性：结论：KYPCD可能以IL6、TNF、AKT1、IL1B、TP53、EGFR和VEGFA为关键靶点，通过PI3K-AKT、MAPK、HIF-1和IL-17通路实现对UC和IBS的治疗。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.