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Abstract

The main aim of the present work was to design novel chalcone derivatives of azaindole towards COX-2 inhibition. The compounds were designed targeting the effective binding by substitution in the phenyl ring attached to the chalcone. Most of the compounds were found to possess good affinity towards the target. All the designed compounds were within the rule of 5 as predicted by Lipinski’s. Compounds with trimethoxy substitution in the phenyl ring possess good CDOCKER interaction energy. Among the 92 designed compounds substitution of methoxy, hydroxyl, amino group possess good interaction energy and hydrogen bonding.

Keywords

CDOCKER Cyclooxygenase Docking Inflammation

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Giles, D., & Saiprabha, V. (2018). Azaindole Derivatives as COX-2 Inhibitors: An in silico Approach. Asian Journal of Organic & Medicinal Chemistry, 3(2), 34–40. https://doi.org/10.14233/ajomc.2018.AJOMC-P111
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