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

Table 1

Drug-like properties of the best hit phytochemicals and control drugs.

Phytochemicals/ Drugs	MW (g/mol)	Rotatable bonds	H-bond acceptors	H-bond donors	Lipinski violation	Ghose violation	Veber violation	Egan violation	Muegge violation
CHEMBL503 (Lovastatin)	404.54	7	5	1	0	0	0	0	0
CHEMBL490355 (Sulfuretin)	270.24	1	5	3	0	0	0	0	0
CHEMBL4216332 (Grayanoside A)	476.47	10	10	5	0	0	0	0	0
Molnupiravir	329.31	6	8	4	0	1	1	1	0
Paxlovid	501.54	12	8	4	1	1	1	0	0