4-terpineol (-)4TRP como candidato a fármaco para COVID-19.

Abstract

In late 2019, a new coronavirus (SARS-CoV-2) emerged in China causing the biggest viral pandemic in recent times. The inexistence of speciic medications led to an incessant race for the repositioning of drugs in the scientiic world, to identify promising molecules for the treatment of COVID-19. NSP9 is a replicase that is associated with viral replication of SARSCoV-2 and therefore represents an important target for inhibitor compounds. Terpinen-4-ol is a monoterpene with numerous pharmacological properties, including antimicrobial and antiviral activities. The present study aimed to perform molecular docking simulations between NSP9 and (-)-terpinen-4-ol. The molecules were obtained from a public database (PDB and ZINC). The Autodocktools 1.5.6 program was used for the docking simulations, while the interaction analysis and visual analysis of the complexes were performed using the DS-Discovery Studio program. The binding energies obtained had negative values ranging from -4.39 to -4.19 kcal/mol. The monoterpene interacted with 8 amino acids from the enzyme’s catalytic site, most of which were hydrophobic. A hydrogen bond was formed between the ARG40 and the hydroxyl group of the ligand. The other interactions were represented by alkyl and pialkyl bonds promoted by three amino acids and van der Walls interactions with four other amino acids. These results indicate an afinity between the ligand and the active site of the enzyme. Terpinen-4-ol is an interesting candidate for in vitro and in vivo assays to determine the potential for viral inhibition of SARS-CoV-2.