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Discovery of new class of methoxy carrying isoxazole derivatives as COX-II inhibitors: Investigation of a detailed molecular dynamics study

Publication Type : Journal Article

Publisher : Journal of Molecular Structure

Source : Journal of Molecular Structure, Volume 1157, p.19-28 (2018)

Url : https://www.sciencedirect.com/science/article/pii/S0022286017315971

Keywords : biological activity, Cyclooxygenase-II, Isoxazole, molecular dynamics

Campus : Kochi

School : School of Pharmacy

Department : Pharmaceutical Chemistry & Analysis

Year : 2018

Abstract : Two novel isoxazole derivatives were synthesized and characterized by NMR and single crystal X-ray crystallography techniques. The methoxy and dimethoxy functionalized variants of isoxazole were screened for its anti-inflammatory profile using cyclooxygenase fluorescent inhibitor screening assay methods along with standard drugs, Celecoxib and Diclofenac. The potent and selective nature of the two isoxazole derivatives on COX-II isoenzyme with a greater magnitude of inhibitory concentration, as compared to the standard drugs and further exploited through molecular dynamics (MD) simulation. Classical, accelerated and multiple MD simulations were performed to investigate the actual binding mode of the two non-steroidal anti-inflammatory drug candidates and addressed their functional selectivity towards COX-II enzyme inhibitory nature

Cite this Research Publication : M. Joy, Elrashedy, A. A., Bijo Mathew, Pillay, A. Singh, Mathews, A., Dev, S., Soliman, M. E. S., and Sudarsanakumar, C., “Discovery of new class of methoxy carrying isoxazole derivatives as COX-II inhibitors: Investigation of a detailed molecular dynamics study”, Journal of Molecular Structure, vol. 1157, pp. 19-28, 2018.

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