基于网络药理学和分子对接分析甘草黄酮类成分的美白抗炎作用机制  

Mechanism of Licorice Flavonoids Decoction on Whitening and Anti-Inflammatory Based on Network Pharmacology and Molecular Docking Technology

作　　者：徐崇 何敬愉 梁爽成 XU Chong;HE Jingyu;LIANG Shuangcheng(Guangzhou Uniasia Cosmetics Technology Co.,Ltd.,Guangzhou 510663,Guangdong,China;Guangzhou University of Chinese Medicine,Guangzhou 510006,Guangdong,China)

机构地区：[1]广州环亚化妆品科技有限公司,广东广州510663 [2]广州中医药大学,广东广州510006

出　　处：《香料香精化妆品》2024年第3期52-61,共10页Flavour Fragrance Cosmetics

摘　　要：基于网络药理学和分子对接技术寻找甘草黄酮类化合物与皮肤炎症及黑色素相关靶点结合较好的活性成分,研究其美白抗炎的作用机制。通过TCMSP平台和UniProt数据库分别筛选甘草黄酮类成分和皮肤炎症及黑色素相关靶点,运用Autodock Vina软件进行分子对接,获得的成分与靶点关系构建“成分-靶点”网络,利用DAVID数据库进行功能和通路富集分析,并绘制“成分-靶点-通路”网络。最终收集甘草黄酮类成分87个,皮肤炎症及黑色素相关靶点253个,分子对接确定了150个核心靶点;在网络图中,度值较高的化合物为夏姆比奥纳(xambioona)、(E)-1-[2,4-二羟基-3-(3-甲基丁-2-烯基)苯基]-3-[4-羟基-3-(-3-甲基丁-2-基)苯基]丙-2-烯-1-酮(kanzonol C)和(2S)-2-[4-羟基-3-(3-甲基丁-2-烯基)苯基]-8,8-二甲基-2,3-二氢吡喃并[2,3-f]色烯-4-酮(shinflavanone)等,度值较高的靶点为CHUK、AKT1、PLCG2等;通路分析显示其富集在TRP通道的炎症介质调节、MAPK信号通路等。因此,甘草黄酮类成分是通过多成分、多靶点、多途径发挥美白抗炎的作用,为进一步研究甘草黄酮类成分及其作用机制提供了理论依据。The whitening and anti-inflammatory mechanism for active components of licorice flavonoids was explored by using network pharmacology and molecular docking technology.The TCMSP and UniProt databases were used to identify the flavonoids of licorice and the targets of skin inflammation or melanin,respectively.Using Autodock Vina software for molecular docking,the relationship between components and targets was constructed into a component-target network.Then,the function and pathway enrichment analyses were performed by DAVID database,and the node diagram of the“componenttarget-pathway”network was drawn.Finally,87 licorice flavonoids and 253 targets related to skin inflammation or melanin were obtained,and 150 key targets were identified by molecular docking.In the network diagram,the bioactive compounds with higher degrees of freedom were xambioona,kanzonol C and shinflavanone,etc,and the targets with higher degree values were CHUK,AKT1,PLCG2,etc.Pathway enrichment analysis revealed the signal pathways such as inflammatory mediator regulation of TRP channels and MAPK signaling pathway.Therefore,licorice flavonoids exert whitening and anti-inflammatory effects through multi-component,multitarget and multi-pathway mechanism,which could provide a theoretical basis for further study of the licorice flavonoids and their molecular mechanism.

关 键 词：甘草 美白抗炎 网络药理学 分子对接 作用机制 

分 类 号：TQ658[化学工程—精细化工]