The Universal 3D QSAR Model for Dopamine D₂ Receptor Antagonists.

ABSTRACT: In order to search for novel antipsychotics acting through the D₂ receptor, it is necessary to know the structure-activity relationships for dopamine D₂ receptor antagonists. In this context, we constructed the universal three-dimensional quantitative structure-activity relationship (3D- QSAR) model for competitive dopamine D₂ receptor antagonists. We took 176 compounds from chemically different groups characterized by the half maximal inhibitory concentration (IC₅₀)from the CHEMBL database and docked them to the X-ray structure of the human D₂ receptor in the inactive state. Selected docking poses were applied for Comparative Molecular Field Analysis (CoMFA) alignment. The obtained CoMFA model is characterized by a cross-validated coe

SUBMITTER: Zieba A 

PROVIDER: S-EPMC6770028 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature