biostudies-literatureUnknown8(26)Qian PPHuman 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(2<i>H</i>,4<i>H</i>)-dione scaffold were obtained to construct the optimal comparative molecular field analysis (CoMFA, <i>q</i> ² = 0.613, <i>r</i> ² = 0.966) and comparative molecular similarity index analysis (CoMSIA, <i>q</i> ² = 0.669, <i>r</i> 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 anRSC advances14311-14327https://www.ebi.ac.uk/biostudies/studies/S-EPMC9079910biostudies-literatureMolecular modeling studies of 1,2,4-triazine derivatives as novel h-DAAO inhibitors by 3D-QSAR, docking and dynamics simulations.PMC9079910Qian PPFeng KRWang SRen YJfalseMolecular modeling studies of 1,2,4-triazine derivatives as novel h-DAAO inhibitors by 3D-QSAR, docking and dynamics simulations.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(2<i>H</i>,4<i>H</i>)-dione scaffold were obtained to construct the optimal comparative molecular field analysis (CoMFA, <i>q</i> ² = 0.613, <i>r</i> ² = 0.966) and comparative molecular similarity index analysis (CoMSIA, <i>q</i> ² = 0.669, <i>r</i> 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 an2018-01-01T00:00:00Z2018 Apr2026-05-31T09:47:59.065Z2025-02-18T23:57:26.104ZS-EPMC90799103554077710.1039/c8ra00094h