The study focused on the molecular docking of GC-MS isolated compounds from the Sargassum wightii against inflammatory marker Cycloxigenase-2 (COX2). Seven compounds isolated by GC-MS were tested for their anti-inflammatory action using insilico analysis. The crystal structure obtained from the protein data bank was docked against seven compounds and the glide score as well as glide energy were determined using Schrödinger Maestro software (version 2013.1). The results of molecular docking showed that out of the seven bioactive compounds tested, methyl salicylate, benzoic acid, 2-hydroxy-,ethyl ester, diethyl phthalate, hexadecanoic acid, ethyl ester and (E) -9-octadecenoic acid ethyl ester were effectively inhibited the COX2 protein. The ADME properties of the compounds analyzed using Qikprop version 3.6 software of Schrodinger suite and the results showed that all the compounds were biologically active and the scores were within the acceptable range. This study revealed that the possibility of using these compounds against COX2 to treat inflammation.
International Letters of Chemistry, Physics and Astronomy (Volume 63)
P. Balachandran et al., "Isolation of Compounds from Sargassum wightii by GCMS and the Molecular Docking against Anti-Inflammatory Marker COX2", International Letters of Chemistry, Physics and Astronomy, Vol. 63, pp. 1-12, 2016