Study of antiviral activity of the genus Ocimum against COVID-19 through in silico method

Ocimum is one of the largest genus under the Lamiaceae family, with over 150 aromatic species, used as source of essential oils. Essential oils and extracts present in the genus Ocimum have antiviral properties. Corona virus disease 2019 (COVID-19) is an infectious disease caused by SARS-CoV-2, a pathogenic Corona virus that causes respiratory illness in human body and has now emerged as a serious global concern. Despite the fact that multiple vaccines for Covid-19 have been authorised to date, lead compounds are still in great demand in order to produce more promising or effective medicines and vaccines. The current study is an attempt to screen a total 11 antiviral aroma compounds obtained from Ocimum species, employed as ligand molecules, with Remdesivir serving as the reference medication. The chosen ligands were docked with the two primary therapeutic targets of SARS-CoV-2, Proteases 3CLpro and Spike Glycoprotein. ADMET features of the screened compounds were evaluated. Docking findings found that rosmarinic acid and apigenine have strong Moldock scores with each target, similar to the current COVID-19 drug Remdesivir. Docking and ADMET experiments show that rosmarinic acid and apigenine are potentially effective lead compounds for the treatment of COVID-19.