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Three-Dimensional Pharmacological Characteristics of Taste Type Receptors and Ligand-Based Virtual Screening in Chinese Herbal Medicine

Zhang YL*, Zhang Y, Wang X, Wang S and Qiao Y

In contrast to sweet and umami taste, which evolved to recognize a limited subset of nutrients, bitter taste has the onerous task of preventing the ingestion of a large number of structurally distinct toxic compounds. 25 taste receptor type 2 members (T2Rs) have been shown to function as bitter taste receptors. While there is an important question in taste research is how 25 receptors of the human T2Rs family detect thousands of structurally diverse compounds. In silico modeling of T2Rs allowed us to visualize the putative mode of various interactions between agonists and hT2Rs. In this study, ligand-based characterization of the structure function relationship for hT2Rs have been used and the pharmacophore models of T2R1, T2R10, T2R14 and T2R46 have been generated to understand the molecular basis underlying the broad tuning and selectivity of T2Rs members. Moreover, we served T2Rs as representation of Bitter Flavor and verified the relationship between them using virtual screening methods, which also show the scientific variety of Bitter Flavor because of the structural characteristics. The results show that T2Rs agonist pharmacophore models have ability to accumulate bitter herbs and identify the effective components from bitter herbs. It also shows that the Bitter Flavor theory of TCM holding various scientific content because of the structural characteristics. The method used in this paper provides a way for exploring the scientific connotation of five flavors theory of TCM, it can be extended to other TCM theory to solve similar problems.