Study on the effect of Pogostemon cablin Benth on skin aging based on network pharmacology.

IF 1.5 4区 医学 Q4 CHEMISTRY, MEDICINAL Current computer-aided drug design Pub Date : 2022-09-01 DOI:10.2174/1573409918666220901120750
Jiting Wu, Liming Pan
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Abstract

Background: At present, there is still little research on the anti-aging effect of Pogostemon cablin Benth (PCB) on human skin. In this paper, the mechanism of anti-aging effect of PCB on human skin was studied by using network pharmacology and molecular docking methods.

Objective: To analyze the pharmacological mechanism of PCB in the treatment of skin aging, so as to provide reference for new drug development and clinical application.

Methods: Active ingredients and related targets of PCB and skin aging-related disease targets are obtained through public databases, and the "drug-disease-target" and protein-protein interaction (PPI) network diagrams were constructed with the help of software to screen the core targets; Then GO analysis and KEGG pathway analysis were performed on the target; Finally, the molecular docking between the components and the targets were verified.

Results: After screening, 112 intersection targets of active compounds of skin aging and PCB were obtained. Through GO and KEGG enrichment analysis, it is found that these biological processes mainly focus on epithelial cell proliferation, aging, growth factors, longevity regulation pathway, cancer pathway, AGE-RAGE signal pathway, PI3K Akt signal pathway and IL-17 signal pathway. The molecular docking results showed that quercetin, apigenin, irisnepalensis isoflavone, 3,23-dihydroxy-12-oleorene-28-oleic acid, 5-hydroxy-7,4'- dimethoxyflavone and other major compounds were connected with TP53, JUN, HSP90AAL, AKT1 and MAPK1 through hydrogen bonds, and there was high binding energy between them.

Conclusion: Through multi-target prediction and molecular docking verification, it shows that PCB provides a strong effect in the treatment of skin aging, which provides a reference for its further research.

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基于网络药理学的 Pogostemon cablin Benth 对皮肤老化影响的研究。
背景:目前,有关Pogostemon cablin Benth(PCB)对人体皮肤抗衰老作用的研究还很少。本文利用网络药理学和分子对接法研究了 PCB 对人体皮肤抗衰老的作用机制:分析 PCB 治疗皮肤衰老的药理机制,为新药研发和临床应用提供参考:方法:通过公共数据库获取PCB的有效成分及相关靶点和皮肤衰老相关疾病靶点,借助软件构建 "药物-疾病-靶点 "和蛋白-蛋白相互作用(PPI)网络图,筛选核心靶点;然后对靶点进行GO分析和KEGG通路分析;最后验证成分与靶点之间的分子对接:结果:经过筛选,得到了 112 个皮肤老化活性化合物与多氯联苯的交叉靶标。通过 GO 和 KEGG 富集分析发现,这些生物过程主要集中在上皮细胞增殖、衰老、生长因子、长寿调节通路、癌症通路、AGE-RAGE 信号通路、PI3K Akt 信号通路和 IL-17 信号通路。分子对接结果表明,槲皮素、芹菜素、鸢尾异黄酮、3,23-二羟基-12-油烯-28-油酸、5-羟基-7,4'-二甲氧基黄酮等主要化合物与TP53、JUN、HSP90AAL、AKT1和MAPK1通过氢键连接,并存在较高的结合能:通过多靶点预测和分子对接验证,表明多氯联苯在治疗皮肤衰老方面具有较强的效果,为其进一步研究提供了参考。
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
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
46
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.
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