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运用联合网络药理学和分子对接技术研究[具体药物名称]变种作用于心绞痛的多靶点药理机制。

Investigating the multitarget pharmacological mechanism of var. acting on angina pectoris using combined network pharmacology and molecular docking.

作者信息

Zhang Haitao, Zhuang Xudong, Li Zhixiong, Wang Xinrui

机构信息

NHC Key Laboratory of Technical Evaluation of Fertility Regulation for Non-Human Primate, Fujian Maternity and Child Health Hospital, Fuzhou, China.

Medical Research Center, Fujian Children's Hospital (Fujian Branch of Shanghai Children's Medical Center), College of Clinical Medicine for Obstetrics & Gynecology and Pediatrics, Fujian Medical University, Fuzhou, China.

出版信息

J Thorac Dis. 2024 Feb 29;16(2):1350-1367. doi: 10.21037/jtd-23-1891. Epub 2024 Feb 22.


DOI:10.21037/jtd-23-1891
PMID:38505080
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10944760/
Abstract

BACKGROUND: var. (RW) is one of the traditional Chinese medicinal materials, which is used to treat angina pectoris (AP). However, the possible underlying mechanisms remains unclear. The aim of this study was to explore RW in the treatment of AP and to identify the potential mechanism of the core compounds. METHODS: In this study, systematic and comprehensive network pharmacology and molecular docking were used for the first time to explore the potential pharmacological mechanisms of RW on AP. First, the relative compounds were obtained by mining the literature, and potential targets of these compounds using target prediction were collected. We then built the AP target database using the DigSee and GeneCards databases. Based on the data, overlapping targets and hub genes were identified with Maximal Clique Centrality (MCC) algorithm in Cytoscape, cytoHubba. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses and protein-protein interaction (PPI) analysis were performed to screen the hub targets by topology. Molecular docking was utilized to investigate the receptor-ligand interactions on Autodock Vina and visualized in PyMOL. RESULTS: A total of 218 known RW therapeutic targets were selected. Systematic analysis identified nine hub targets (, , , , , , , and ) mainly involved in the complex treatment effects associated with the protection of the vascular endothelium, as well as the regulation of glucose metabolism, cellular processes, inflammatory responses, and cellular signal transduction. Molecular docking indicated that the core compounds had good affinity with the core targets. CONCLUSIONS: The results of this study preliminarily identify the potential targets and signaling pathways of RW in AP therapy and lay a promising foundation for further experimental studies and clinical trials.

摘要

背景:[药材名称]变种(RW)是一种传统中药材,用于治疗心绞痛(AP)。然而,其潜在机制尚不清楚。本研究旨在探讨RW治疗AP的作用,并确定核心化合物的潜在机制。 方法:在本研究中,首次系统全面地运用网络药理学和分子对接技术来探究RW对AP的潜在药理机制。首先,通过文献挖掘获得相关化合物,并利用靶点预测收集这些化合物的潜在靶点。然后,使用DigSee和GeneCards数据库构建AP靶点数据库。基于这些数据,在Cytoscape的cytoHubba中运用最大团中心性(MCC)算法识别重叠靶点和枢纽基因。进行基因本体(GO)和京都基因与基因组百科全书(KEGG)通路富集分析以及蛋白质-蛋白质相互作用(PPI)分析,以通过拓扑结构筛选枢纽靶点。利用分子对接在Autodock Vina上研究受体-配体相互作用,并在PyMOL中进行可视化。 结果:共筛选出218个已知的RW治疗靶点。系统分析确定了9个枢纽靶点([靶点名称1]、[靶点名称2]、[靶点名称3]、[靶点名称4]、[靶点名称5]、[靶点名称6]、[靶点名称7]、[靶点名称8]和[靶点名称9]),主要参与与保护血管内皮相关的复杂治疗作用,以及对葡萄糖代谢、细胞过程、炎症反应和细胞信号转导的调节。分子对接表明核心化合物与核心靶点具有良好的亲和力。 结论:本研究结果初步确定了RW在AP治疗中的潜在靶点和信号通路,为进一步的实验研究和临床试验奠定了有前景的基础。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/c53dffb17fd3/jtd-16-02-1350-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/9d2326a40b1c/jtd-16-02-1350-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/4d1f3c6241aa/jtd-16-02-1350-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/4521253c6c20/jtd-16-02-1350-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/cd7a0e7120bf/jtd-16-02-1350-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/043c2a9b2c92/jtd-16-02-1350-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/c53dffb17fd3/jtd-16-02-1350-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/9d2326a40b1c/jtd-16-02-1350-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/4d1f3c6241aa/jtd-16-02-1350-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/4521253c6c20/jtd-16-02-1350-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/cd7a0e7120bf/jtd-16-02-1350-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/043c2a9b2c92/jtd-16-02-1350-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d38/10944760/c53dffb17fd3/jtd-16-02-1350-f6.jpg

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