Wu Jiting, Pan Liming
College of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangdong, China.
Guangzhou University City, Guangzhou City, Guangdong Province, College of traditional Chinese Medicine, Guangdong Pharmaceutical University.
Curr Comput Aided Drug Des. 2022 Sep 1. doi: 10.2174/1573409918666220901120750.
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.
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.
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.
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.
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.
目前,对于广藿香(Pogostemon cablin Benth,PCB)对人体皮肤的抗衰老作用研究仍较少。本文采用网络药理学和分子对接方法研究PCB对人体皮肤的抗衰老作用机制。
分析PCB治疗皮肤衰老的药理机制,为新药研发及临床应用提供参考。
通过公共数据库获取PCB的活性成分及相关靶点与皮肤衰老相关疾病靶点,借助软件构建“药物-疾病-靶点”及蛋白质-蛋白质相互作用(PPI)网络图以筛选核心靶点;然后对靶点进行基因本体(GO)分析和京都基因与基因组百科全书(KEGG)通路分析;最后验证成分与靶点之间的分子对接。
筛选后得到皮肤衰老活性化合物与PCB的112个交集靶点。通过GO和KEGG富集分析发现,这些生物学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、晚期糖基化终末产物-晚期糖基化终末产物受体(AGE-RAGE)信号通路、磷脂酰肌醇-3激酶/蛋白激酶B(PI3K/Akt)信号通路和白细胞介素-17(IL-17)信号通路。分子对接结果显示,槲皮素、芹菜素、尼泊尔鸢尾异黄酮、3,23-二羟基-12-齐墩果烯-28-酸、5-羟基-7,4'-二甲氧基黄酮等主要化合物通过氢键与肿瘤蛋白p53(TP53)、原癌基因蛋白Jun(JUN)、热休克蛋白90α家族成员1(HSP90AAL)、蛋白激酶B1(AKT1)和丝裂原活化蛋白激酶1(MAPK1)相连,且它们之间具有较高的结合能。
通过多靶点预测和分子对接验证,表明PCB在治疗皮肤衰老方面具有显著作用,为其进一步研究提供了参考。