A Complete Assessment of Dopamine Receptor- Ligand Interactions through Computational Methods.

ABSTRACT: Background: Selectively targeting dopamine receptors (DRs) has been a persistent challenge in the last years for the development of new treatments to combat the large variety of diseases involving these receptors. Although, several drugs have been successfully brought to market, the subtype-specific binding mode on a molecular basis has not been fully elucidated. Methods: Homology modeling and molecular dynamics were applied to construct robust conformational models of all dopamine receptor subtypes (D₁-like and D₂-like). Fifteen structurally diverse ligands were docked. Contacts at the binding pocket were fully described in order to reveal new structural findings responsible for selective binding to DR subtypes. Results: Residues of the aromatic microdomain were shown

SUBMITTER: Bueschbell B 

PROVIDER: S-EPMC6479630 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature