Bandoo C. Chatale
MET Institute of Pharmacy, India
Title: Exploring bitter taste strategies of drugs in human using Molecular Modelling studies
Biography
Biography: Bandoo C. Chatale
Abstract
The bitter taste perception is sensed by Taste 2 receptors (TAS2Rs) which belong to the G protein coupled receptors (GPCR) super family. The structure of the bitter receptors has not yet been elucidated by the X-ray crystallography or NMR spectroscopy. In the present work, a homology model of the human TAS2R10 bitter receptor was constructed using single-template knowledge based homology modelling. TAS2R10 was stabilized the modelled protein using molecular dynamics for 100 ns followed by binding site was explored and induced by flexible docking using well known bitter ligand strychnine. The most stable docked poses of two bitter ligands cucurbitacin E and strychnine with complexes were subjected to 80ns, extensive simulation. RMSD fluctuates minimally within 1.5 Å, 2 Å, and 2 Å, for TAS2R10, strychnine and cucurbitacin E which indicates the conformational stability of the overall TAS2R10 and strychnine, cucurbitacin E and tight binding of cucurbitacin E and strychnine with TAS2R10. The residues interactions like ASN-152 residue forming H-bond interaction was common in most active and least active ligands which may responsible for bitterness, however, ASN-165 residue forming H-bond was found critical because this interaction was present in most active ligand and absent in least active ligands. This details would be very useful for formulation and food processing industry by which they strategize taste masking agents.