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

Table 11

Post MD MM-GBSA based binding free energy evaluation for human ACE2 receptor (PDB ID: 1R4L) and the best hit phytochemical along with control drugs.

Name of complex	MM-GBSA (kcal/mol)
	ΔG Bind	ΔG Bind range
Grayanoside A_1R4L		-83.57 to –66.40
Molnupiravir_1R4L		-46.22 to –21.72
Paxlovid_1R4L		-81.85 to –33.15