Computational approach on Moringa oleifera as an inhibitor against SARS-CoV-2 structural proteins

941-957The lethal pandemic has been brought on by the emergence of the SARS-CoV-2. The moringa leaves have a rich nutritional value in the host immunity and act as an immune booster against SARS-CoV-2. Tea was formulated from the moringa leaves, and dried at ambient temperature for serving health benefits. The results provide evidence that the application of heat on moringa leaves improves the flavor and quality of tea without degrading the nature of phenolic and flavonoid compounds present in moringa leaves. The molecular docking result among the screened compounds from moringa leaves has a good docking score varying from -10.657 to -13.735 kcal/mol for the Main protein, while Spike glycoprotein has a docking score ranging from -8.559 to -10.522 kcal/mol and Membrane protein docking score from -7.208 to -10.411 kcal/mol. The atomic configuration and electron profile of the docked complex were subjected to the DFT calculations. The molecular dynamics simulation study shows that the selected compounds have maintained stable conformation in the simulation period and interact with the target. Thus, we conclude that Moringa oleifera leaves compounds to support the antagonist activity against SARS-CoV-2’s structural proteins and the leaf-based product could be a good immune booster for SARS-CoV-2 infection