Antiviral activities of olive oil apigenin and taxifolin against SARS-CoV-2 RNA-dependent RNA polymerase (RdRP): In silico, pharmacokinetic, ADMET, and in-vitro approaches

Abstract

AbstractA novel coronavirus strain called SARS-CoV-2 first appeared in China in December 2019. Natural products are significant sources of prospective and new antiviral medications, and new antiviral drug research has advanced significantly in recent years. The current study allows us to select specific components of olive oil that are thought to be anti-SARS-CoV-2 and assess their impact on SARS-CoV-2 in vitro. The 26 compounds of olive oil were obtained from the PubChem database and docked against the RdRP of SARS-CoV-2 (pdb id: 6XQB) by autodock vina 1 1 2 linux x86 software. Cytotoxicity and antiviral activity were measured by the MTT assay protocol (the crystal violet method). The findings revealed that the range of the olive oil compound’s molecular docking binding affinity score against the RdRP SARS-CoV-2 target was 5.9–18.2 kcal/mol. The best compound is apigenin since it has a low energy value of −18.2 kcal/mol, followed by taxifolin, which has an energy value of −14.2 kcal/mol. On the other hand, the molecule with the lowest energy is believed to be the good one. Additionally, Lipinski’s criteria and AD-MET analysis supported the created apigenin and taxifolin’s status as a secure pharmaceutical substance. Also, apigenin and taxifolin showed moderate antiviral effectiveness against SARS-CoV-2 in vitro, with SI values of 9.7 and 8.79, respectively, compared with olive oil’s crude SI value of 9.57. According to our results, we think that olive oil is an essential source of cutting-edge SARS-CoV-2 antiviral drugs, especially apigenin and taxifolin compounds.

Keywords

• coronavirus
• natural product
• drug discovery
• apigenin and taxifolin
• extra virgin olive oil
• and docking