Mechanism Exploration of Arylpiperazine Derivatives Targeting the 5-HT_2A Receptor by In Silico Methods.

ABSTRACT: As a G-protein coupled receptor, the 5-hydroxytryptamine 2A (5-HT_2A) receptor is known for its critical role in the cognitive, behavioural and physiological functions, and thus is a primary molecular target to treat psychiatric diseases, including especially depression. With purpose to explore the structural traits affecting the inhibitory activity, currently a dataset of 109 arylpiperazine derivatives as promising 5-HT_2A antagonists was built, based on which the ligand-based three-dimensional quantitative structure-activity relationship (3D-QSAR) study by using both comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches was carried out. The resultant optimal CoMSIA model displays proper validity and pred

SUBMITTER: Lin F 

PROVIDER: S-EPMC6152085 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature