TITLE:
Evaluation of Peppermint Leaf Flavonoids as SARS-CoV-2 Spike Receptor-Binding Domain Attachment Inhibitors to the Human ACE2 Receptor: A Molecular Docking Study
AUTHORS:
Marcelo Lopes Pereira Júnior, Rafael Timóteo de Sousa Junior, Georges Daniel Amvame Nze, William Ferreira Giozza, Luiz Antônio Ribeiro Júnior
KEYWORDS:
Coronavirus, Sars-CoV-2, Peppermint Flavonoids, RBD/ACE2 Inhibitors
JOURNAL NAME:
Open Journal of Biophysics,
Vol.12 No.2,
April
8,
2022
ABSTRACT: Virtual screening is a computational technique widely used for identifying small molecules which are most likely to bind to a protein target. In the present work, a molecular docking study is carried out to propose potential candidates for preventing 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.