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

Abstract

Abstract: 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.

Key words: Pungent Chinese mteria mdica, Olfactory receptor, Molecular simulation, Homology modeling, Molecular dynamics, Molecular docking

TrendMD:

XU Yang, LONG Wei, LIU Pei-Xun*. Molecular Simulation of the Interaction Between Pungent Chinese Materia Medica and Olfactory Receptors[J]. Chem. J. Chinese Universities, 2010, 31(11): 2275.

References

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