Homology modeling of dopamine D2 and D3 receptors: molecular dynamics refinement and docking evaluation.

ABSTRACT: Dopamine (DA) receptors, a class of G-protein coupled receptors (GPCRs), have been targeted for drug development for the treatment of neurological, psychiatric and ocular disorders. The lack of structural information about GPCRs and their ligand complexes has prompted the development of homology models of these proteins aimed at structure-based drug design. Crystal structure of human dopamine D(3) (hD(3)) receptor has been recently solved. Based on the hD(3) receptor crystal structure we generated dopamine D(2) and D(3) receptor models and refined them with molecular dynamics (MD) protocol. Refined structures, obtained from the MD simulations in membrane environment, were subsequently used in molecular docking studies in order to investigate potential sites of interaction. The structure of

SUBMITTER: Platania CB 

PROVIDER: S-EPMC3435408 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature