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

Table 3

Binding affinity and nonbonded interaction between the main protease (PDB ID: 7NT3) and the best hit phytochemical and control drugs.

Phytochemicals/ Drugs	Affinity (kcal/mol)	No. of H bonds	Interacting amino acids	No. of hydrophobic bonds	Interacting amino acids	No. of halogen bonds	Interacting amino acids	No. of electrostatic bonds	Interacting amino acids
Lovastatin	-7.2	1	ARG131 (2.30102 Å)	2	LEU28, PRO293	×	×	×	×
Molnupiravir	-6.4	3	ASP197, THR199 (2.04463 Å), LEU287	3	LEU27, TYR23, TYR239	×	×	1	ASP289
Paxlovid	-6.6	6	THR26, HIS41, ASN11, ASN14, GLY143 (1.98365 Å), CYS145	8	HIS49, MET49, ILE249, PRO29, HIS41	3	GLY10, GLN11, ASN203	1	GLU166