{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["8(26)"],"submitter":["Qian PP"],"pubmed_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(2<i>H</i>,4<i>H</i>)-dione scaffold were obtained to construct the optimal comparative molecular field analysis (CoMFA, <i>q</i> <sup>2</sup> = 0.613, <i>r</i> <sup>2</sup> = 0.966) and comparative molecular similarity index analysis (CoMSIA, <i>q</i> <sup>2</sup> = 0.669, <i>r</i> <sup>2</sup> = 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"],"journal":["RSC advances"],"pagination":["14311-14327"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9079910"],"repository":["biostudies-literature"],"pubmed_title":["Molecular modeling studies of 1,2,4-triazine derivatives as novel h-DAAO inhibitors by 3D-QSAR, docking and dynamics simulations."],"pmcid":["PMC9079910"],"pubmed_authors":["Qian PP","Feng KR","Wang S","Ren YJ"],"additional_accession":[]},"is_claimable":false,"name":"Molecular modeling studies of 1,2,4-triazine derivatives as novel h-DAAO inhibitors by 3D-QSAR, docking and dynamics simulations.","description":"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> <sup>2</sup> = 0.613, <i>r</i> <sup>2</sup> = 0.966) and comparative molecular similarity index analysis (CoMSIA, <i>q</i> <sup>2</sup> = 0.669, <i>r</i> <sup>2</sup> = 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","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018 Apr","modification":"2026-05-31T09:47:59.065Z","creation":"2025-02-18T23:57:26.104Z"},"accession":"S-EPMC9079910","cross_references":{"pubmed":["35540777"],"doi":["10.1039/c8ra00094h"]}}