Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies

Table 2

Average RMSD values for all complexes at temperatures 300 K, 325 K, 340 K, and 350 K.

The complex of HR1 and phytochemicals	Average RMSD at various temperatures (Å)
	300 K	325 K	340 K	350 K
SilybinC	0.55	0.77	1.25	1.36
Isopomiferin	0.59	1.04	1.29	1.61
Lycopene	1.20	1.70	1.89	1.96
SilydianinB	1.65	1.88	2.62	2.87
Silydianin	1.70	1.93	2.72	2.94