Docking molecular de terpenoides de Rosmarinus officinalis frente à proteína spike do vírus SARS-CoV-2

Abstract

The new coronavirus, called SARS-CoV-2, caused the main global health crisis of current times, being identified as the main pathogen causing the infectious disease coronavirus (COVID-19), causing more than 6.9 million deaths. around the world since its outbreak in December 2019. The spike protein present in the virus interacts with the angiotensin-converting enzyme 2 (ACE2) protein present in the hosts' cells, this facilitates its entry and causes infection. Therefore, the development of spike protein inhibitors should result in blocking viral infection. As there are still no specific drugs for the disease, secondary metabolites from medicinal plants are being studied using the computer simulation technique, molecular docking. Therefore, the main objective of this work was to evaluate the interaction of terpenoids from Rosmarinus officinalis with the spike protein of the SARS-CoV-2 virus, with and without the ACE2 receptor, contributing to the discovery of possible drug candidates for COVID-19. The Gold software was used to perform the molecular docking, the ACE2-RBD-SPIKE complex was obtained from the Protein Data Bank (PDB ID: 6M0J), the ligands were chosen from the bioassay core biosynthesis and ecophysiology of natural products (NuBBE) and prepared by the MarvinSketch and Avogrado programs, and the results analyzed in Discovery Studio Visualizer. Ligand 2382 (score 40.00) stood out in interactions with amino acid residues (GLN493 and TRY449) of the RBM domain of the spike protein and presented itself as the best drug candidate based on the parameters of absorption, distribution, metabolism, excretion and toxicity.