辛味中药与嗅觉受体相互作用的分子模拟

Molecular Simulation of the Interaction Between Pungent Chinese Materia Medica and Olfactory Receptors

采用分子模拟的方法,在Schrdinger软件平台上,用同源模建的方法构建了嗅觉受体OR1D2,OR7D4和OR51E1的三维结构模型.运用分子动力学模块Desmond将与激动剂以及抑制剂分别对接的嗅觉受体复合物置于磷脂双膜中进行模拟.最后将辛味中药的小分子分别对接到嗅觉受体中,并与苦味中药的对接结果相对照,依据实验结果,讨论辛味中药发挥作用的分子机制.该研究着重于同源模建、分子动力学和分子对接技术的综合应用,探讨辛味中药化学成分与嗅觉受体的相互作用及其分子机理,为从分子层面揭示辛味中药的药效物质基础提供帮助,也为中药药性的研究提供了新的思路和方法.

This research focused on a combination application of molecular simulation technologies on the study of the property of pungent Chinese Materia Medica（CMM）.Homology modeling,molecular dynamics,molecular docking and other methods were carried out to explore the interaction between the material basis of pungent CMM and olfactory receptors.Firstly,3D structures of OR1D2,OR7D4 and OR51E5 were built by homology modeling,and then the structures binding with their agonists and antagonists,were dynamically simulated in the biological membrances by using Desmond.At last,the molecular constituents of the pungent CMM were docked into the refined olfactory receptors.The results showed that the therapeutical effect of pungent CMM is probably related with the activation of olfactory receptors.This study was helpful on revealing the material basis of the pungent CMM at molecular level,and also gave insights on new thoughts and methods for studying the properties of CMM.