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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Atomic interaction of flavonoids with Mpro residues. While several residues form hydrophobic interactions with the ligands, other interactions such as hydrogen, π-cation, and π-π stacking were also involved in the inhibition mechanism of Mpro.