Molecular Simulation Of Olfactory Receptor And Its Application In The Study Of Traditional Chinese Medicine Flavors

Nowaday, various of pharmacological and biochemical mechanisms have been explaned at the molecule level, while traditional Chinese medicine with a long history and significant effect, its medicinal theory and mechanism are unclear. This course will use molecular modeling experiments which directly express the virtual image of the microscopic world to reveal the micro-molecular mechanism of pungent Chinese herbal medicine, and provide a theoretical basis and support for the theory of the therapeutic effect of pungent Chinese medicine. Using homology modeling approach to carry out three-dimensional structure of the olfactory receptor modeling and analysis, Using molecular dynamics to find key active site residues of olfactory receptor, Using docking technique to explore the interaction between pungent Chinese herbal medicine and olfactory receptors, these provid the information and thoughts for the finding and developing new anticancer drugs,and privod theoretical support for relacted experience.In this paper, The three-dimensional structure of three typical olfactory receptors were predicted using homology modeling, molecular mechanics and molecular dynamics simulation optimization methods. The relation between pungent Chinese herbal medicine and olfactory receptors has been researched with molecular docking method, which reveals the mechanisms of pungent Chinese herbal medicine action. This study provides a theoretical basis and support for the theory of the role of micro-mechanism for the Chinese medicine.The main results are as follows:1. The active conformations of OR7D4,OR1D2, OR51E1 and the conformation of inhibitory OR1D2 have been simulated using homology modeling and molecular dynamics simulations.2. The results of molecular docking between olfactory receptor and pungent Chinese herbal medicine were analysised,which reveals material basis of pungent Chinese medicine, It's inferred that the first step for pungent traditional Chinese medicine activate olfactory receptors,and then cause a series of downstream reactions.