title: 3D-QSAR studies of triazafluorenone inhibitors of metabotropic glutamate receptor subtype 1.
abstract: Three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed for 46 triazafluorenone derivatives, inhibiting metabotropic glutamate receptor subtype 1 (mGluR1). It includes molecular field analysis (MFA) and receptor surface analysis (RSA). The QSAR model was developed using 35 compounds and its predictive ability was assessed using a test set of 11 compounds. The predictive 3D-QSAR models have conventional r(2) values of 0.908 and 0.798 for MFA and RSA, respectively; while the cross-validated coefficient r(cv)(2) values of 0.707 and 0.580 for MFA and RSA, respectively. The results of 3D-QSAR methodologies provide a powerful tool directed to the design of novel and selective triazafluorenone inhibitors.
authors.affiliation: Biocampus, S-1, Phase-1 Technocrats Industrial Estate, Balanagar, Hyderabad 500 037, Andra Pradesh, India.
authors.forename: Y
authors.initials: Y
authors.lastname: Nataraja Sekhar
authors.forename: Muttineni
authors.initials: M
authors.lastname: Ravikumar
authors.forename: M
authors.initials: M
authors.lastname: Ravi Shashi Nayana
authors.forename: Shyam C
authors.initials: SC
authors.lastname: Mallena
authors.forename: Madala
authors.initials: M
authors.lastname: Kishore Kumar
mesh_terms: D000818:Animals; D001372:Aza Compounds / Q000737:chemistry*; D006575:Heterocyclic Compounds, 3-Ring / Q000737:chemistry*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D018094:Receptors, Metabotropic Glutamate / Q000037:antagonists & inhibitors* / Q000737:chemistry