Molecular docking study of copaíba oil interacting with the spike protein of Sars-CoV-2

Abstract

\n COVID-19 triggered by Sars-CoV-2 has caused hundreds of thousands of deaths worldwide. Organic and inorganic compounds have been tested as potential inhibitors of this lethal virus. For these tests, several techniques are use to design molecules of biological interest for drug composition, in which molecular coupling plays an important role. In the present work, the compounds acids kaurenoic, copalic, and beta-caryophyllene that form the copaiba oil were studied as anti-inflammatories and opens the possibility to inhibit Sars-CoV-2. Molecular docking showed alkyl, pi-alkyl, conventional H-bond, unfavorable bump, and Van der Waals interactions. The calculated electrostatic potential maps showed the nucleophilic and electrophilic regions. The negative binding energies obtained for the three acids suggest the stability of the complexes. The minimum energy states for β-caryophyllene are lower than the other compounds analyzed, and it can be predicted that this is the most stable.