Ontology highlight
ABSTRACT:
SUBMITTER: Pal RK
PROVIDER: S-EPMC6768453 | biostudies-literature | 2019
REPOSITORIES: biostudies-literature
Pal Rajat Kumar RK Gadhiya Satishkumar S Ramsey Steven S Cordone Pierpaolo P Wickstrom Lauren L Harding Wayne W WW Kurtzman Tom T Gallicchio Emilio E
PloS one 20190930 9
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binders of the dopamine D3 receptor. The compounds are characterized biochemically, as well as by computer modeling using a novel molecular dynamics-based alchemical binding free energy approach which incorporates the effect of the displacement of enclosed ...[more]