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

Table 5

Binding affinity and nonbonded interaction between the human ACE2 receptor (PDB ID: 1R4L) and the best hit phytochemical and control drugs.

Phytochemicals/ Drugs	Affinity (k cal/Mol)	No of H bonds	Interacting amino acids	No of hydrophobic bonds	Interacting amino acids	No of halogen bonds	Interacting amino acids
Grayanoside A	-7.8	3	ARG273, ARG273, GLU406 (1.84129 Å)	7	Val209, LYS562, TRP566, LEU95, LYS562, ALA99	×	×
Molnupiravir	-7.6	5	ASP206, HIS378, ASN394, ARG514, LYS562 (2.198 Å)	4	TYR51, HIS401, PHE504, TYR510	×	×
Paxlovid	-7	6	ASP206, ALA348, TRP349 (1.978 Å), ASP350, HIS378, ARG514	×	×	1	SER43