Bioactive compounds from marine resources against novel corona virus (2019-nCoV): in silico study for corona viral drug
R. Vijayaraj, K. Altaff, Arokiaraj Sherlin Rosita, S. Ramadevi, J. Revathy · Natural Product Research · 2020
Present research reports the molecular docking analysis of 2019-nCoV inhibition by antiviral compounds from marine natural resources. For this study, the structure of ligand (antiviral compound) and 2019-nCoV main protease (Mpro) was received from the databases of PubChem and Protein Data Bank (PDB), respectively. Molecular Docking was performed by Autodock version 4.2.6 software. Eight antiviral compounds identified showed inhibitory activities against novel 2019-nCoV protease. Of these compounds, Esculetin ethyl ester (-8.42 kcal/mol) from Marine Sponges Axinella cf. corrugata, has the strongest interaction with the protease enzyme of 2019-nCoV and it may be considered as an effective 2019-nCoV antiprotease drug.Display full size