Title : Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface.

Pub. Date : 2021 Sep

PMID : 34056140






1 Functional Relationships(s)
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1 Three flavonoids parvisoflavone B (3), alpinumisoflavone (5) and norisojamicin (2) were effective in blocking the viral entry by binding strongly at the spike RBD-ACE2 interface with the inhibition constant of 0.56, 0.78 and 0.93 muM, respectively. Flavonoids angiotensin converting enzyme 2 Homo sapiens