title: Comparative Pharmacophore Modeling and QSAR Studies for Structural Requirements of some Substituted 2-Aminopyridine Derivatives as Inhibitors of Nitric Oxide Synthases.
abstract: The present study is an attempt in this direction seeking for the development and comparison of QSAR models of substituted 2-aminopyridine derivatives as inhibitors of nitric oxide synthases by different feature selection methods. The QSAR study was carried out on V-life Molecular Design Suite software, and the derived best QSAR model was derived by partial component regression method. The statistically significant best model with high correlation coefficient ([Formula: see text]) was selected for further study. The model was further validated by means of crossed squared correlation coefficient ([Formula: see text] and [Formula: see text]) which shows model has good predictive ability. The best 3D-QSAR model showed [Formula: see text] and standard error = 0.1954. The predictive ability of the resultant model was evaluated using a test set molecules and the predicted [Formula: see text] The results reveal that the acceptor, donor, aliphatic, and aromatic pharmacophore properties are favorable contour sites for both the activities. The two-dimensional and k-nearest-neighbor contour plots were required for further understanding of the relationship between structural features of substituted 2-aminopyridine derivatives and their activities which should be applicable to design newer potential inducible nitric oxide synthases.
authors.affiliation: Drug Design and Development Laboratory, School of Pharmacy, Devi Ahilya University, Takshila Campus, Khandwa Road, Indore, 452 001, India, mukeshcsharma@yahoo.com.
authors.forename: Mukesh C
authors.initials: MC
authors.lastname: Sharma
mesh_terms: D000631:Aminopyridines / Q000737:chemistry* / Q000494:pharmacology*; D017076:Computer-Aided Design; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D015394:Molecular Structure; D019001:Nitric Oxide Synthase / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results
chemical_list: D000631:Aminopyridines; D004791:Enzyme Inhibitors; D019001:Nitric Oxide Synthase