Abstracts are provided in the language submitted.

Introduction and Objective: Since the COVID-19 pandemic, researchers have focused on repurposing existing drugs and investigating bioactive compounds derived from natural products that could directly inhibit the SARS-CoV-2 coronavirus. Moringa oleifera has been shown to exhibit antiviral activities. In Nigeria, several individuals with COVID-19 symptoms who took preparations of M. oleifera reported quick recovery and high survival rate. This study applies molecular docking techniques to investigate the inhibitory potential of bioactive compounds from M. oleifera against three molecular targets (3CLpro, ACE2, and spike protein) implicated in SARS-CoV-2 replication and transmission. Materials and Methods: The crystal structures of three molecular targets were retrieved from the Protein Bank Database, while thirty-two M. oleifera bioactive compounds were retrieved from PubChem. The bioactive compounds were docked against the molecular targets. The top twenty-five hit compounds were subjected to ADMET screening. Results: Molecular docking analysis indicated a high affinity of about seventeen compounds against the studied targets. The binding energies showed that N,α-L-rhamnopyranosyl vincosamide (-8.4 Kcal/mol), Genistein (-9.8 Kcal/mol), and E-luteoxanthin (-8.0 Kcal/mol) had the highest binding affinity against 3CLpro, ACE2, and spike protein, respectively, compared with Remdesivir, the standard drug. Conclusion and Significance: In our study, some of the bioactive compounds of M. oleifera exhibited relatively significant inhibitory potential against the molecular targets of SARS CoV 2 compared to Remdesivir. These findings indicate that these bioactive compounds are potential antiviral molecules against SARS CoV 2, and may offer novel molecules for the treatment of COVID-19.

Kelechi Nworie