Molecular Docking and ADME-TOX Profiling of Moringa oleifera Constituents against SARS-CoV-2

HIGHLIGHTS: What are the main findings? Bioactive compounds of Moringa oleifera exhibited activity against SARS-CoV-2. Computational approaches to studying the antiviral activity of natural compounds against SARS-CoV-2 might be a time- and money-saving option in the drug discovery and development process. What is the implication of the main finding? The antiviral potential of Moringa oleifera against SARS-CoV-2 may contribute to an advanced level of pharmaceutical research. Advanced computational methods can be used to search for novel anti-SARS-CoV-2 agents from natural products. ABSTRACT: The SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2019) etiological agent, which has a high contagiousness and is to blame for the outbreak of acute viral pneumonia, is the cause of the respiratory disease COVID-19. The use of natural products grew as an alternative treatment for various diseases due to the abundance of organic molecules with pharmacological properties. Many pharmaceutical studies have focused on investigating compounds with therapeutic potential. Therefore, this study aimed to identify potential antiviral compounds from a popular medicinal plant called Moringa oleifera Lam. against the spike, M(pro), ACE2, and RBD targets of SARS-CoV-2. For this, we use molecular docking to identify the molecules with the greatest affinity for the targets through the orientation of the ligand with the receptor in complex. For the best results, ADME-TOX predictions were performed to evaluate the pharmacokinetic properties of the compounds using the online tool pkCSM. The results demonstrate that among the 61 molecules of M. oleifera, 22 molecules showed promising inhibition results, where the compound ellagic acid showed significant molecular affinity (−9.3 kcal.mol(−1)) in interaction with the spike protein. These results highlight the relevance of investigating natural compounds from M. oleifera as potential antivirals against SARS-CoV-2; however, additional studies are needed to confirm the antiviral activity of the compounds.