白芷挥发油中的主要化学成分与温度觉TRP通道蛋白的分子对接分析  

Molecular Docking Analysis of the Main Chemical Components in AngelicaDahurica Essential Oil with Temperature-Sensing TRP Channel Proteins

作　　者：申小年[1] 陈先进 黄平 吴德林 张翼 Shen Xiaonian;Chen Xianjin;Huang Ping;Wu Delin;Zhang Yi(Department of Affiliated Traditional Chinese Medicine,Anhui Traditional Chinese Medicine College,Wuhu 241000,China;Anhui Chinese Medicine College Affiliated Hospital of Traditional Chinese Medicine College,Wuhu 241001,China)

机构地区：[1]安徽中医药高等专科学校中医学系,安徽芜湖241000 [2]安徽中医药高等专科学校附属中医医院,安徽芜湖241001

出　　处：《黑龙江科学》2025年第8期107-111,共5页Heilongjiang Science

基　　金：安徽中医药大学科研项目“基于TRPV1离子通道优化膝关节炎熏洗方及其临床疗效研究”(2021LCWH01);安徽省高校学科(专业)拔尖人才学术资助项目(gxbjZD2022102);芜湖市科技局计划项目“白芷挥发油成分通过TRP和KCNQ通道的治疗偏头痛的作用机理”(2022jc42)。

摘　　要：探讨白芷挥发油的药理作用机制,研究白芷挥发油的主要成分与温度感知通道蛋白(TRP)的关系。通过NCBI网站查找常见温度感知TRP通道蛋白在人类中的分布并进行图示,检索文献确定白芷挥发油的主要成分,并从PubChem网站获取这些化学分子的SDF结构文件。从RCSB网站获取人源性TRPV1-6、TRPM1-4、TRPM8和TRPA1的蛋白质PDB结构,通过MOE软件进行分子对接,分析结果。结果表明,白芷挥发油的主要成分与部分温度感知TRP通道蛋白能够有效对接,其中,邻苯二甲酸二异辛酯可与人源性TRPV1、TRPA1和TRPM8有效对接,一亚油酸甘油酯可与TRPV1和TRPA1有效对接,一辛醇可与TRPM4、十八烷醇可与TRPA1蛋白分子有效对接,说明在白芷挥发油的9种成分中,邻苯二甲酸二异辛酯和一亚油酸甘油酯对多个TRP蛋白具有干预作用,可能是白芷在临床治疗疼痛疾病中发挥作用的小分子结构。The study explores the pharmacological mechanism of Angelica dahurica essential oil,and investigates the relationship between its main components and temperature-sensing transient receptor potential(TRP)channels.Then the study searches and illustrates the distribution of common temperature-sensing TRP channels in humans through using NCBI website.The main components of Angelica dahurica essential oil are identified through literature review,and their SDF structures are obtained from the PubChem website.The PDB structures of human TRPV1-6,TRPM1-4,TRPM8 and TRPA1 proteins are retrieved from the RCSB website.Molecular docking is performed using MOE software,and the results are analyzed.The results show that the main components of Angelica dahurica essential oil are able to effectively dock with several temperature-sensing TRP channels.Specifically,diisooctyl phthalate can effectively dock with human TRPV1,TRPA1 and TRPM8.Monoolein can dock with TRPV1 and TRPA1.Octanol can dock with TRPM4.And stearyl alcohol can effectively dock with the TRPA1 protein.Among the 9 components of Angelica dahurica essential oil,diisooctyl phthalate and monoolein exhibit interactions with multiple TRP proteins.These small molecules may be responsible for the therapeutic effects of Angelica dahurica in the clinical treatment of pain-related disorders.

关 键 词：分子对接 二甲酸二异辛酯 一亚油酸甘油酯 TRPA1 TRPM8 TRPV1 

分 类 号：R284.1[医药卫生—中药学]