Quantitative structure activity relationship studies of diaryl furanones as selective COX-2 inhibitors.
Selective COX-2 inhibitors have attracted much attention in recent times in the design of non-steroidal anti-inflammatory agents (NSAID), which are devoid of the common side effects of classical NSAIDs. QSAR studies have been performed on a series of diaryl furanones that acts as selective COX-2 inhibitor using Molecular Operating Environment (MOE). The studies were carried out on 43 analogs. These studies produced good predictive models and give statistically significant correlations of selective COX-2 inhibitory with physical property, connectivity and conformation of molecule. Also when available COX-1 inhibitory data was analyzed with descriptors obtained from MOE, partial charge descriptor, van der Waal's surface area and solvation energy gave statistically significant results.
Shahapurkar
S
S
School of Pharmacy, Devi Ahilya Vishwavidylaya, Takshashila Parisar, Khandwa Road, Indore, India.
Pandya
T
T
Kawathekar
N
N
Chaturvedi
S C
SC
D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000737:chemistry* / Q000494:pharmacology*; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D005663:Furans / Q000737:chemistry / Q000494:pharmacology; D006801:Humans; D020128:Inhibitory Concentration 50; D007659:Ketones / Q000737:chemistry / Q000494:pharmacology; D008565:Membrane Proteins; D008968:Molecular Conformation; D011451:Prostaglandin-Endoperoxide Synthases / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship
D000894:Anti-Inflammatory Agents, Non-Steroidal; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors; D005663:Furans; D007659:Ketones; D008565:Membrane Proteins; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2; C496511:PTGS1 protein, human; C496540:PTGS2 protein, human; D011451:Prostaglandin-Endoperoxide Synthases