title: Pharmacophore modeling of diverse classes of p38 MAP kinase inhibitors.
abstract: Mitogen-activated protein (MAP) p38 kinase is a serine-threonine protein kinase and its inhibitors are useful in the treatment of inflammatory diseases. Pharmacophore models were developed using HypoGen program of Catalyst with diverse classes of p38 MAP kinase inhibitors. The best pharmacophore hypothesis (Hypo1) with hydrogen-bond acceptor (HBA), hydrophobic (HY), hydrogen-bond donor (HBD), and ring aromatic (RA) as features has correlation coefficient of 0.959, root mean square deviation (RMSD) of 1.069 and configuration cost of 14.536. The model was validated using test set containing 119 compounds and had high correlation coefficient of 0.851. The results demonstrate that results obtained in this study can be considered to be useful and reliable tools in identifying structurally diverse compounds with desired biological activity.
authors.affiliation: Biocampus, GVK Biosciences Pvt. Ltd. S-1, Phase-1, Technocrats Industrial Estate, Balanagar, Hyderabad 500 037, A.P., India. rituparna.sarma@gmail.com
authors.forename: Rituparna
authors.initials: R
authors.lastname: Sarma
authors.forename: Sharat
authors.initials: S
authors.lastname: Sinha
authors.forename: Muttineni
authors.initials: M
authors.lastname: Ravikumar
authors.forename: Madala
authors.initials: M
authors.lastname: Kishore Kumar
authors.forename: S K
authors.initials: SK
authors.lastname: Mahmood
mesh_terms: D000465:Algorithms; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D015203:Reproducibility of Results; D013237:Stereoisomerism; D013329:Structure-Activity Relationship; D048051:p38 Mitogen-Activated Protein Kinases / Q000037:antagonists & inhibitors* / Q000378:metabolism
chemical_list: D047428:Protein Kinase Inhibitors; D048051:p38 Mitogen-Activated Protein Kinases