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Virtual screening is a computational technique widely used for identifyingsmall molecules which are most likely to bind to a protein target. Here, weperformed a molecular docking study to propose potential candidates to preventthe RBD/ACE2 attachment. These candidates are sixteen different flavonoidspresent in the peppermint leaf. Results showed that Luteolin7-O-neohesperidoside is the peppermint flavonoid with a higher binding affinityregarding the RBD/ACE2 complex (about -9.18 Kcal/mol). On the other hand,Sakuranetin presented the lowest affinity (about -6.38 Kcal/mol). Bindingaffinities of the other peppermint flavonoids ranged from -6.44 Kcal/mol up to-9.05 Kcal/mol. The binding site surface analysis showed pocket-like regions onthe RBD/ACE2 complex that yield several interactions (mostly hydrogen bonds)between the flavonoid and the amino acid residues of the proteins. This studycan open channels for the understanding of the roles of flavonoids againstCOVID-19 infection.

Evaluation of Peppermint Leaf Flavonoids as SARS-CoV-2 Spike  Receptor-Binding Domain Attachment Inhibitors to the Human ACE2 Receptor: A  Molecular Docking Study