Prediction of Rhizoma Drynariae Targets in the Treatment of Osteonecrosis of the Femoral Head based on Network Pharmacology and Experimental Verification.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL

Current computer-aided drug design Pub Date : 2023-01-01 DOI:10.2174/1573409918666221006122426

Yong Zhang, Xiaohan Shen, Tongzhou Hu, Qiuyan Weng, Jinming Han

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引用次数: 1

Abstract

Background: Rhizoma drynariae, a classic prescription in traditional Chinese medicine, has long been used for the treatment of osteonecrosis of the femoral head (ONFH), but its potential targets and molecular mechanisms remain to be further explored.

Objective: This study aims to explore the mechanism of Rhizoma drynariae in ONFH treatment via network pharmacology and in vitro experiments.

Methods: Targets of Rhizoma drynariae and ONFH were predicted using relevant databases, and intersection analysis was conducted to screen for shared targets. A PPI network of the shared targets was built using STRING to identify the key targets. Functional enrichment analyses of Gene Ontology and KEGG pathway data were carried out using R software. The compound-target-pathway network was constructed for Rhizoma Drynariae in the treatment with ONFH using Cytoscape 3.9.0. Cell proliferation was assessed using CCK8 and apoptosis was detected using (Propidium Iodide) PI staining and western blotting.

Results: This study depicts the interrelationship of the bioactive compounds of Rhizoma drynariae with ONFH-associated signaling pathways and target receptors and is a potential reagent for ONFH treatment.

Conclusion: Based on a network pharmacology analysis and in vitro experiment, we predicted and validated the active compounds and potential targets of Rhizoma drynariae, provide valuable evidence of Rhizoma Drynariae in future ONFH treatment.

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基于网络药理学的干连治疗股骨头坏死靶点预测及实验验证。

背景:干连是治疗股骨头坏死(ONFH)的经典中药方剂，但其潜在的靶点和分子机制仍有待进一步探索。目的:通过网络药理学和体外实验，探讨干连治疗ONFH的作用机制。方法:利用相关数据库对干参和ONFH的靶点进行预测，并进行交叉分析筛选共享靶点。利用STRING识别关键靶点，构建了共享靶点的PPI网络。利用R软件对Gene Ontology和KEGG通路数据进行功能富集分析。利用Cytoscape 3.9.0软件构建ONFH处理干参的化合物靶点通路网络。CCK8检测细胞增殖，PI染色和western blotting检测细胞凋亡。结果:本研究揭示了干连生物活性化合物与ONFH相关信号通路和靶受体的相互关系，是治疗ONFH的潜在试剂。结论:通过网络药理分析和体外实验，预测并验证了干连的活性成分和潜在靶点，为今后干连治疗ONFH提供了有价值的依据。

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.