Molecular Docking and Dynamics Simulation of Several Flavonoids Predict Cyanidin as an Effective Drug Candidate against SARS-CoV-2 Spike Protein

Table 3

ADMET profiles of the selected 6 flavonoids predicted by using pkCSM and ProTox-II.

Parameters	Blood-brain barrier (BBB)	Human intestinal absorption (HIA)	CYP3A4 inhibitor	AMES toxicity	Hepato toxicity	LD50	Toxicity class
4′-O-Methyl diplacol	−1.311	76.952	No	No	No	2000	IV
Mimulone	−1.056	90.287	Yes	No	No	2000	IV
Neobavaisoflavone	−0.09	94.31	Yes	No	No	2500	V
Malvidin	−1.560	71.558	Yes	No	No	5000	V
Cyanidin	−1.357	80.203	Yes	Yes	No	5000	V
Tomentin E	−1.396	77.239	No	Yes	No	10000	VI