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

Table 1

Binding energies (kcal/mol) and (μM) of compounds with 2-dimensional plots of ligand-protein interaction.

S. No.	Compounds	Binding affinity (kcal/mol)	(μM)	Interaction plots
1.	SilybinC	-10.0	0.046
2.	Isopomiferin	-9.9	0.054
3.	Lycopene	-9.8	0.064
4.	SilydianinB	-9.8	0.064
5.	Silydianin	-9.7	0.076
6.	Osajin	-9.5	0.107
7.	Anthraxin	-9.5	0.107
8.	Derrisin	-9.5	0.107
9.	SigmoidinA	-9.4	0.127
10.	SigmoidinC	-9.4	0.127
11.	EuchrenoneB	-9.3	0.150
12.	SilybinD	-9.3	0.150
13.	IsosilybinA	-9.2	0.177
14.	Cannflavin	-9.2	0.177
15.	Fumaritine N-oxide	-9.1	0.210
16.	SilybinA	-9.1	0.210
17.	Diprenyleriodictyol	-9.1	0.210
18.	Robustone	-9.0	0.249
19.	Mundulinol	-9.0	0.249
20.	Narlumicine	-8.9	0.294
21.	Papracinine	-8.9	0.294
22.	Oxysanguinarine	-8.8	0.349
23.	Papraine	-8.8	0.349
24.	Paprarine	-8.8	0.349
25.	AbyssinoneV	-8.8	0.349
26.	TomentodiplaconeB	-8.8	0.349
27.	Emodin	-8.7	0.413
28.	SigmoidinB	-8.7	0.413
29.	SilybinB	-8.7	0.413
30.	IsosilybinB	-8.7	0.413
31.	SchizolaenoneB	-8.7	0.413
32.	EryvarinQ	-8.6	0.489
33.	IsoerysenegalenseinE	-8.6	0.489
34.	Laburnetin	-8.6	0.489
35.	Isomangostin	-8.6	0.489
36.	Raddeanine	-8.5	0.579