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Int. J. Mol. Sci. 2018, 19(1), 163; doi:10.3390/ijms19010163

In Silico Analysis of the Association Relationship between Neuroprotection and Flavors of Traditional Chinese Medicine Based on the mGluRs

Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing 100102, China
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Received: 14 November 2017 / Revised: 27 December 2017 / Accepted: 2 January 2018 / Published: 10 January 2018
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Abstract

The metabotropic glutamate receptors (mGluRs) are known as both synaptic receptors and taste receptors. This feature is highly similar to the Property and Flavor theory of Traditional Chinese medicine (TCM), which has the pharmacological effect and flavor. In this study, six ligand based pharmacophore (LBP) models, seven homology modeling models, and fourteen molecular docking models of mGluRs were built based on orthosteric and allosteric sites to screening potential compounds from Traditional Chinese Medicine Database (TCMD). Based on the Pharmacopoeia of the People’s Republic of China, TCMs of compounds and their flavors were traced and listed. According to the tracing result, we found that the TCMs of the compounds which bound to orthosteric sites of mGluRs are highly correlated to a sweet flavor, while the allosteric site corresponds to a bitter flavor. Meanwhile, the pharmacological effects of TCMs with highly frequent flavors were further analyzed. We found that those TCMs play a neuroprotective role through the efficiencies of detumescence, promoting blood circulation, analgesic effect, and so on. This study provides a guide for developing new neuroprotective drugs from TCMs which target mGluRs. Moreover, it is the first study to present a novel approach to discuss the association relationship between flavor and the neuroprotective mechanism of TCM based on mGluRs. View Full-Text
Keywords: metabotropic glutamate receptors (mGluRs); traditional Chinese medicine (TCM); five flavors; neuroprotection; allosteric; virtual screening metabotropic glutamate receptors (mGluRs); traditional Chinese medicine (TCM); five flavors; neuroprotection; allosteric; virtual screening
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Zhang, X.; Qiao, L.; Chen, Y.; Zhao, B.; Gu, Y.; Huo, X.; Zhang, Y.; Li, G. In Silico Analysis of the Association Relationship between Neuroprotection and Flavors of Traditional Chinese Medicine Based on the mGluRs. Int. J. Mol. Sci. 2018, 19, 163.

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