In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS-CoV-2: A Molecular Docking and Dynamics Simulation Approach

Table 2

ADMET properties of the best hit phytochemicals and control drugs.

Phytochemicals/ Drugs	Human intestinal absorption (% absorbed)	Caco-2 permeability (log Papp in 10-6 cm/s)	BBB permeability (log BB)	CYP2D6 substrate	CYP1A2 inhibitor	AMES toxicity	hERG I inhibitor	hERG II inhibitor	Hepatotoxicity
CHEMBL503 (Lovastatin)	94.656	0.924	-0.366	Yes	No	No	No	No	No
CHEMBL490355 (Sulfuretin)	98.77	1.795	-0.618	Yes	No	No	No	No	No
CHEMBL4216332 (Grayanoside A)	49.67	48.681	-1.266	No	No	No	No	No	No
Molnupiravir	53.464	0.531	-1.057	No	No	No	No	No	Yes
Paxlovid	61.975	0.081	-0.907	No	No	Yes	No	No	Yes