In silico assessment of moringa oleifera as an antiviral agent against the N501Y mutation in the receptor-binding domain of the spike glycoprotein of SARS-Cov-2 South African variant (B.1.351)

An in-silico method was employed to predict which of the fifteen Moringa oleifera phytocompounds would exhibit inhibitory action towards the spike glycoprotein with N501Y mutation of the SARS-CoV-2 B.1.351 variant. The phytocompounds were screened for their drug-likeness and Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties. Molecular docking results from AutoDock Vina reveal that chlorogenic acid and rutin had the greatest affinity for the spike glycoprotein. (-5.2 kcal/mol), even stronger than the positive control, arbidol (-4.2 kcal/mol). The conformations were visualized and analyzed using BIOVIA Discovery Studio Visualizer. Hydrogen bonds and electrostatic and hydrophobic interactions dominated the complex. Furthermore, CABS-flex 2.0 showed that chlorogenic acid and rutin can stably bind to the spike glycoprotein based on the minimal root mean square fluctuations between the unbound and bound structures of the protein and paired t-test (p \u3e 0.05). Results showed that chlorogenic acid and rutin compounds have promising antiviral properties that could potentially block the N501Y spike glycoprotein from binding into target human cells