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.
Highlights
The organoleptic characteristics of traditional medicine, especially smells and flavors, reveal significant information about their curative effect [1,2]
The orthosteric antagonists and NAMs of mGluRI as well as the orthosteric agonists and PAMs of metabotropic glutamate receptors (mGluRs) II and mGluR III were collected from the literature, respectively [8,13,14,15,16]
The best models of pharmacophore model of each group were selected based on three criteria [17,18]: (1) The number of “hits” (N_hits) and the number of compounds which were used to generate the pharmacophore models ought to be approximately equal; (2) The model has lower Energy and higher Specificity, Sterics, Hbond, and Mol_qry; (3) The Pareto values should be zero, which indicates that the generation of the model is not accidental
Summary
The organoleptic characteristics of traditional medicine, especially smells and flavors, reveal significant information about their curative effect [1,2]. People in Northeastern Brazil classified the taste into five types, including bitter taste, good taste, no taste, bad taste, and sweet taste [2]. As a typical traditional medicine, five flavors are proposed based on the theory of five flavors from traditional Chinese medicine (TCM), including sour, bitter, sweet, pungent, and salty. Five flavors are highly related to the traditional pharmacological effect of TCM based on the clinical experience. On the other hand, according to modern medical studies, the correlation between the theories of five flavors and Chinese medicine pharmacology has been proven to some extent. The relationship between modern pharmacological effect on TCM and its five flavors is still not clear
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