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

Table 4

Binding affinity and nonbonded interaction between the Nsp3 (PDB ID: 7KQP) 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
Sulfuretin	-8.8	7	VAL49, LEU126, SER128, ALA129, GLY130, PHE156, ALA38	7	ALA38, PHE132, VAL49, ALA38, ALA50, VAL49, PRO125	×	×
Molnupiravir	-7.7	6	ASN40, GLY47, VAL49, ALA50, LYS44, ALA38 (1.90623 Å)	7	ALA38, PHE132, ALA52, ILE23, VAL49, PHE156	×	×
Paxlovid	-7.5	4	LYS158, LEU160, TYR161 (1.23877 Å)	8	ALA38, VAL49, ALA129, VAL155, LEU160, LEU126, LEU160	1	GLY48