MULTI-TARGE DOCKING TO IDENTIFICATE NATURAL INHIBITORS OF SARS-CoV-2

CAROLA FERRECCIO; ROMERA S.A.; FATIMA TORALES; MAIDANA S. S; ROCIO TAU; MIÑO SAMULE

Congreso; 1st Congress of Women in Bioinformatics and Data Science Latin America; 2020

A recent outbreak of a new coronavirus, SARS-CoV-2, is been spreading between humans causing a disease knowing as COVID-19. Although several clinical trials are being carried out, there isn´t a specific treatment for coronavirus; the development of new antiviral drugs demands an understanding of the mechanism of replication and viral packaging. This study aims to use natural compounds from plants to screen if that may have a therapeutic effect on SARS-CoV-2. For this, we test by molecular docking (AutoDock Vina) 10 compounds with potential antiviral function against the Spike (S), the main protease (MPro), and the RNA dependent polymerase (RdRp), all these structures are available on the PDB database (PDB codes: 6VSB, 6Y84 and 6M71).Here, we have examined the binding potential of Betulin, Calanolide B, Calanolide C, Diphlorethohydroxycarmalol, Lithospermic acid, Madecassic acid, Orobol, Procyanindin A1, Terminolic acid and Wedelolactone. We planed to increase the number of compounds examined.Before docking, structures were refined removing water molecules and adding Kollman charges. The grid boxes were big enough to catch the whole protein. PyMol was used for visualization and rendering.The free energies of binding (ΔG) ranges lie between -9.0 to -7.0 kcal/mol, -11.1 to -8.4 kcal/mol and -9.1 to -7.4 kcal/mol with polymerase, protease, and spike protein respectively. Since all the compounds have values more negative than -6.5 kcal/mol, we can infer that all these molecules are likely good inhibitors of SARS-CoV-2While these results need to be evaluated to confirm the antiviral activity through in vitro studies, these drugs could serve as viable options for controlling SARS-CoV-2 entry-replication into host cells. Also, the could be use for future research on others respiratory viruses.