Anti-Sars-CoV effect of Rosemary (Rosmarinus officinalis): A blind docking strategy

The Sars-CoV-2 or new coronavirus is responsible for the coronavirus disease-19 (COVID-19) that causes the current and serious pandemic. There are still no vaccines or well-defined treatments for this disease, making it urgent to investigate molecules capable of preventing and/or treating COVID-19. One of the most important proteins for coronavirus is the Spike. This protein is responsible for the fusion of the virus with the host cell to initiate the pathology. Spike blockade could prevent viral fusion with human cells and act preventively and/or therapeutically. The Rosemary (R. officinalis L.) already had antiviral effects on the Human Immunodeficiency Virus type 1, thus having the potential to inhibit the proliferation of Sars-CoV-2. Our objective was to verify the possible interaction between Rosemary and Spike protein through molecular docking. We prepare the receptor (Spike) by removing the heteroatoms using the UCSF Chimera and we made others preparations in the receptor and in the ligand (Rosemary) using AutoDock Tools. For the docking simulation we used the AutoDock Vina. The Spike of coronavirus and Alecrim connected with a free binding energy of -6.5 Kcal/mol. The molecules established 06 hydrogen bonds and 05 hydrophobic interactions. Considering the antiviral action of Rosemary associated with its binding potential in Spike demonstrated in the docking on this research, Rosemary can be a potent aid against the new coronavirus.