Quantitative structure activity relationship studies of diaryl thiophen derivatives as selective COX-2 inhibitors.
QSAR studies were carried out on a series of diaryl thiophens that act as selective COX-2 inhibitors using Molecular Operating Environment (MOE). The studies were carried out on a training set of 20 analogs. These studies produced good predictive models and indicated that partial Charge Descriptors (Q_VSA FPNEG), shape descriptor (STD_DIM 3); hydrophobic descriptor (LOG P) and electronic descriptor (TPSA-Topological positive surface area) contribute to selective cyclooxygenase-2 inhibitory activity. Pharmacophoric query generation showedthe pharmacophores required for selective COX-2 inhibitory activity.
Shahapurkar
S
S
School of Pharmacy, Devi Ahilya Vishwavidylaya, Indore, India. sheetalvs@hotmail.com
Kawathekar
N
N
Chaturvedi
S C
SC
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D019295:Computational Biology; D051546:Cyclooxygenase 2; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D008968:Molecular Conformation; D011451:Prostaglandin-Endoperoxide Synthases / Q000737:chemistry / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship; D013876:Thiophenes / Q000138:chemical synthesis* / Q000494:pharmacology*
D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors; D013876:Thiophenes; D051546:Cyclooxygenase 2; D011451:Prostaglandin-Endoperoxide Synthases