In Silico Studies of Selected Phytoconstituen...

In Silico Studies of Selected Phytoconstituents from Sargassum wightii against COVID Main Protease

Author Name : R. Harini, E. Selvakumari, V. Gopal

ABSTRACT The aim of this present study is to analyze constituents present in dichloromethane fraction of brown seaweed Sargassum wightii by GCMS and to carry out docking studies on COVID-19 Main Protease. The brown seaweed was extracted by stasotto method and fraction has been subjected to GCMS analysis. The docking study, Lipinski rule of five and drug likeness score has been studied for the compounds identified in dichloromethane extract of the brown seaweed using the software AUTODOCK version 4.2 and Mol inspiration software respectively. The compounds Phenol, 2, 4- bis (1, 1-dimethylethyl)-, 8-heptadecene, 5-eicosene, (E)-, 1-heneicosanol, 1-heneicosyl formate, octadecyltrifluoroacetate, 17-pentatricontene, n-heptadecanol-1, 1-pentacontanol, sulphurous acid, octadecyl 2-propyl ester and eicosane 9- cyclohexylwere identified by GCMS analysis among them 5-Eicosene, (E)- was found to be in high concentration. The constituent SW1 showed higher binding affinity (binding energy -5.78 kcal/mol) when compared to the standard drug nelfinavir (binding energy -4.84 kcal/mol).