Molecular modeling studies of 1,2,4-triazine derivatives as novel h-DAAO inhibitors by 3D-QSAR, docking and dynamics simulations.

ABSTRACT: Human d-amino acid oxidase (h-DAAO) can effectively act on d-serine, which has been actively explored as a novel therapeutic target for treating schizophrenia. In this study, 37 h-DAAO inhibitors based on a 6-hydroxy-1,2,4-triazine-3,5(2H,4H)-dione scaffold were obtained to construct the optimal comparative molecular field analysis (CoMFA, q ² = 0.613, r ² = 0.966) and comparative molecular similarity index analysis (CoMSIA, q ² = 0.669, r ² = 0.985) models. The results indicate that the models have good predictability and strong stability. Furthermore, contour maps of the three-dimensional quantitative structure-activity relationship (3D-QSAR) revealed the relationships between the structural features an

SUBMITTER: Qian PP 

PROVIDER: S-EPMC9079910 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature