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

TL;DR

This study used molecular docking to identify peppermint leaf flavonoids that could inhibit SARS-CoV-2 spike protein binding to the human ACE2 receptor, highlighting potential natural compounds for COVID-19 intervention.

Contribution

It is the first to computationally evaluate peppermint flavonoids as inhibitors of the RBD/ACE2 interaction related to COVID-19.

Findings

Luteolin 7-O-neohesperidoside showed the highest binding affinity (-9.18 Kcal/mol).

Sakuranetin had the lowest affinity (-6.38 Kcal/mol).

Multiple flavonoids exhibited significant interactions with the RBD/ACE2 complex.

Abstract

Virtual screening is a computational technique widely used for identifying small molecules which are most likely to bind to a protein target. Here, we performed a molecular docking study to propose potential candidates to prevent the RBD/ACE2 attachment. These candidates are sixteen different flavonoids present in the peppermint leaf. Results showed that Luteolin 7-O-neohesperidoside is the peppermint flavonoid with a higher binding affinity regarding the RBD/ACE2 complex (about -9.18 Kcal/mol). On the other hand, Sakuranetin presented the lowest affinity (about -6.38 Kcal/mol). Binding affinities 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 on the RBD/ACE2 complex that yield several interactions (mostly hydrogen bonds) between the flavonoid and the amino acid residues of the proteins. This study can open channels for the understanding of the roles of flavonoids against COVID-19 infection.