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

Table 7

XP Gscore and MM-GBSA values between the Nsp3 (PDB ID: 7KQP) and the best hit phytochemical and control drugs.

Drug	XP Gscore (kcal Mol−1)	MM-GBSA scores (kcal Mol−1)	Hydrogen bonds	Hydrophobic bonds
Sulfuretin	-9.563	-52.85	ALA38, ASN40, GLY47, ALA50	ALA39, VAL49, PRO125, LEU126, LEU127, ALA129, ILE131, PHE132, PHE156
Molnupiravir	-7.604	-43.48	VAL49, ALA39, LEU126	ALA38, ALA39, PRO125, LEU126, LEU127, ALA129, ILE131, PHE132, PHE156
Paxlovid	-2.727	-43.34	GLY48, GLY130, LEU126	ALA38, VAL49, PRO125, LEU126, LEU127, ALA129, ILE131, VAL155, PHE156