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Acta Pharmaceutica, Vol. 56 No. 2, 2006.

Izvorni znanstveni članak

3D-QSAR CoMFA/CoMSIA studies on 5-aryl-2,2-dialkyl-4-phenyl-3(2H)- furanone derivatives, as selective COX-2 inhibitors

DEVENDRA SHARAD PUNTAMBEKAR
RAJANI GIRIDHAR
MANGE RAM YADAV

Puni tekst: engleski, pdf (147 KB) str. 157-174 preuzimanja: 674* citiraj
APA 6th Edition
PUNTAMBEKAR, D.S., GIRIDHAR, R. i YADAV, M.R. (2006). 3D-QSAR CoMFA/CoMSIA studies on 5-aryl-2,2-dialkyl-4-phenyl-3(2H)- furanone derivatives, as selective COX-2 inhibitors. Acta Pharmaceutica, 56 (2), 157-174. Preuzeto s https://hrcak.srce.hr/4550
MLA 8th Edition
PUNTAMBEKAR, DEVENDRA SHARAD, et al. "3D-QSAR CoMFA/CoMSIA studies on 5-aryl-2,2-dialkyl-4-phenyl-3(2H)- furanone derivatives, as selective COX-2 inhibitors." Acta Pharmaceutica, vol. 56, br. 2, 2006, str. 157-174. https://hrcak.srce.hr/4550. Citirano 20.02.2019.
Chicago 17th Edition
PUNTAMBEKAR, DEVENDRA SHARAD, RAJANI GIRIDHAR i MANGE RAM YADAV. "3D-QSAR CoMFA/CoMSIA studies on 5-aryl-2,2-dialkyl-4-phenyl-3(2H)- furanone derivatives, as selective COX-2 inhibitors." Acta Pharmaceutica 56, br. 2 (2006): 157-174. https://hrcak.srce.hr/4550
Harvard
PUNTAMBEKAR, D.S., GIRIDHAR, R., i YADAV, M.R. (2006). '3D-QSAR CoMFA/CoMSIA studies on 5-aryl-2,2-dialkyl-4-phenyl-3(2H)- furanone derivatives, as selective COX-2 inhibitors', Acta Pharmaceutica, 56(2), str. 157-174. Preuzeto s: https://hrcak.srce.hr/4550 (Datum pristupa: 20.02.2019.)
Vancouver
PUNTAMBEKAR DS, GIRIDHAR R, YADAV MR. 3D-QSAR CoMFA/CoMSIA studies on 5-aryl-2,2-dialkyl-4-phenyl-3(2H)- furanone derivatives, as selective COX-2 inhibitors. Acta Pharm. [Internet]. 2006 [pristupljeno 20.02.2019.];56(2):157-174. Dostupno na: https://hrcak.srce.hr/4550
IEEE
D.S. PUNTAMBEKAR, R. GIRIDHAR i M.R. YADAV, "3D-QSAR CoMFA/CoMSIA studies on 5-aryl-2,2-dialkyl-4-phenyl-3(2H)- furanone derivatives, as selective COX-2 inhibitors", Acta Pharmaceutica, vol.56, br. 2, str. 157-174, 2006. [Online]. Dostupno na: https://hrcak.srce.hr/4550. [Citirano: 20.02.2019.]

Sažetak
Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) were performed on a series of 5-aryl-2,2-dialkyl-4-phenyl-3(2H)-furanone derivatives, as selective cyclooxygenase-2 (COX-2) inhibitors. Ligand molecular superimposition on the template structure was performed by the atom/shape based root mean square fit and database alignment methods. Removal of three outliers from the initial training set of 49 molecules improved the predictivity of the model. The statistically significant model was established of 36 molecules, which were validated by a test set of ten compounds. The atom and shape based root mean square alignment (IV) yielded the best predictive CoMFA model R2cv = 0.664, R2 (non-cross-validated square of correlation coefficient) = 0.916, F value = 47.341, R2bs = 0.947 with six components, standard error of prediction36 = 0.360 and standard error of estimate36 = 0.180 while the CoMSIA model yielded R2cv = 0.777, R2 (non-cross-validated square of correlation coefficient) = 0.905, F value = 66.322, R2bs = 0.933 with four components, standard error of prediction36 = 0.282 and standard error of estimate36 = 0.185. The contour maps obtained from 3D-QSAR studies were appraised for activity trends for the molecules analyzed. Results indicate that steric, electrostatic, hydrophobic (lipophilic) and hydrogen bond donor substituents play a significant role in COX-2 inhibitory activity and selectivity of the compounds. The data generated from the present study will further help design novel, potent and selective COX-2 inhibitors.

Ključne riječi
3D-QSAR; CoMFA; CoMSIA; cyclooxygenase-2 inhibitors; anti-inflammatory agents

Hrčak ID: 4550

URI
https://hrcak.srce.hr/4550

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