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

Table 3

Reactivity of phytochemicals with HR1 domain, depicted by band energy gaps.

The complex of HR1 domain and phytochemicals	(kcal/mol)	(kcal/mol)	Band energy gap () (kcal/mol)
SilybinC	-0.280	-0.395	0.116
Isopomiferin	-0.218	-0.335	0.117
Lycopene	-0.229	-0.342	0.114
SilydianinB	-0.164	-0.288	0.124
Silydianin	-0.212	-0.339	0.127