Table 3. Docking Simulation Results with Docking Score Energy (DS) and Root-Mean-Square Deviation (RMSD) between the Title Compounds and PDB6LU7 Protein of SARS-CoV-2.

T2 = T1 > T5 > T4 > T11 > T15 > T8 > T16 > T9 > T12 > T13 > T3 > T6 > T7 > T10 > T14 > T17
compound	symbol (compound-protein)	DS (kcal·mol–1)	RMSD (Å)	interaction with amino acid
allyl disulfide	T1-SARS-CoV-2	–15.32	1.35	Gly 143 (2.59 Å), Asn 142 (2.92 Å), Leu 141 (2.94 Å), Cys 145 (2.98 Å), Ser 144 (3.15 Å), His 163 (2.95 Å)
allyl trisulfide	T2-SARS-CoV-2	–15.02	0.66	Gly 143 (3.93 Å; 2.79 Å), Asn 142 (2.87 Å; 2.67 Å), Cys 145 (3.25 Å; 3.63 Å), Ser 144 (3.06 Å)
allyl (E)-1-propenyl disulfide	T3-SARS-CoV-2	–13.25	1.49	Leu 141 (2.98 Å), Ser 144 (3.07 Å)
allyl methyl trisulfide	T4-SARS-CoV-2	–14.36	1.37	Gly 143 (3.69 Å), Asn 142 (2.81 Å), Cys 145 (3.61 Å; 3.12 Å), Ser 144 (2.96 Å)
diallyl tetrasulfide	T5-SARS-CoV-2	–14.47	0.94	Gly 143 (2.88 Å; 2.98 Å), Asn 142 (2.10 Å), Cys 145 (3.94 Å; 3.56 Å), Ser 144 (3.14 Å)
1,2-dithiole	T6-SARS-CoV-2	–13.21	2.30	Asn 142 (3.75 Å), Cys 145 (3.75 Å)
allyl (Z)-1-propenyl disulfide	T7-SARS-CoV-2	–12.60	1.72	Gly 143 (3.32 Å), Leu 141 (3.62 Å)
2-vinyl-4H-1,3-dithiine	T8-SARS-CoV-2	–14.04	4.35	Gly 143 (2.73 Å), Asn 142 (3.82 Å), Cys 145 (3.11 Å), Ser 144 (3.02 Å)
3-vinyl-1,2-dithiacyclohex-4-ene	T9-SARS-CoV-2	–13.83	1.05	Glu 166 (2.86 Å), Met 165 (2.88 Å), Cis 145 (2.13 Å)
carvone	T10-SARS-CoV-2	–12.36	1.62	His 163 (2.15 Å)
trisulfide, 2-propenyl propyl	T11-SARS-CoV-2	–14.36	1.37	Gly 143 (2.62 Å; 2.81 Å), Asn 142 (2.85 Å), Cys 145 (3.15 Å; 3.50 Å), Ser 144 (2.87 Å), His 163 (2.97 Å)
methyl allyl disulfide	T12-SARS-CoV-2	–13.56	1.51	Cys 145 (2.43 Å), Ser 144 (2.82 Å), His 163 (2.65 Å)
diacetonalcohol	T13-SARS-CoV-2	–13.26	1.41	Cys 145 (2.93 Å), Ser 144 (2.26 Å)
trisulfide, (1E)-1-propenyl 2-propenyl	T14-SARS-CoV-2	–12.00	2.12	Leu 141 (3.32 Å), Ser 144 (2.39 Å)
allyl sulfide	T15-SARS-CoV-2	–14.24	1.20	Gly 143 (2.75 Å), Asn 142 (2.75 Å), Leu 141 (3.56 Å), Cys 145 (3.47 Å), Ser 144 (3.32 Å)
1-propenyl methyl disulfide	T16-SARS-CoV-2	–13.84	0.91	Gly 143 (2.89 Å), Asn 142 (3.88 Å), Cys 145 (2.83 Å), Ser 144 (2.80 Å)
trisulfide, (1Z)-1-propenyl 2-propenyl	T17-SARS-CoV-2	–11.68	3.60	Leu 141 (3.38 Å)