Title of article
Molecular modeling aided design of nicotinic acid receptor GPR109A agonists
Author/Authors
Qiaolin Deng، نويسنده , , Jessica L. Frie، نويسنده , , Daria M. Marley، نويسنده , , Richard T. Beresis، نويسنده , , Ning Ren، نويسنده , , Tian-Quan Cai، نويسنده , , Andrew K.P. Taggart، نويسنده , , Kang Cheng، نويسنده , , Ester Carballo-Jane، نويسنده , , Junying Wang، نويسنده , , Xinchun Tong، نويسنده , , M. Gerard Waters، نويسنده , , James R. Tata، نويسنده , , Steven L. Colletti، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
5
From page
4963
To page
4967
Abstract
A homology model of the nicotinic acid receptor GPR109A was constructed based on the X-ray crystal structure of bovine rhodopsin. An HTS hit was docked into the homology model. Characterization of the binding pocket by a grid-based surface calculation of the docking model suggested that a larger hydrophobic body plus a polar tail would improve interaction between the ligand and the receptor. The designed compounds were synthesized, and showed significantly improved binding affinity and activation of GPR109A.
Keywords
GPR109A agonists , Homology modeling
Journal title
Bioorganic & Medicinal Chemistry Letters
Serial Year
2008
Journal title
Bioorganic & Medicinal Chemistry Letters
Record number
799927
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