Table 2.

Molecular docking analysis to determine the putative binding sites of selected inhibitors on SARS-CoV-2S (spike protein).

Compound	Binding Affinity (kcal/mol)	Interacting Domain of Spike Protein	Interacting amino acid Residue Of Spike Protein
Kamferol	−7.4	C-Terminal of S1 Domain	THR 393, ALA 522, LEU 527, CYS 391, LEU 390, ASN 544, PHE 782, ALA 1056
Curcumin	−7.1	C-Terminal of S1 Domain	THR 430, LEU 517, ALA 520, GLN 564, PHE 565, ASN 544, LEU 546, LEU 390, VAL 382
Pterostilbene	−6.7	C-Terminal of S1 Domain	THR 393, ALA 522, ALA 520, HIS 519, ASN 544, GLN 564, LEU 390, GLY 545, PHE 543, LEU 546,PHE 565
Hydroxychloroquine	−5.6	C-Terminal of S1 Domain	GLN564, PHE 565, ALA 520, ARG 567, HIS 519, LEU 518, LEU 517, CYS 391, LEU 546, ALA 522
Fisetin	−8.5	S2 Domain	ILE 870, PRO 880, SER 730, HIS 1058, THR 732, THR 778
Quercetin	−8.5	S2 Domain	ILE 870, ASP 867, ALA 1056, PRO 1057, GLY 1059, HIS 1058, SER 730, MET 730 MET 731, LYS 733, VAL 860, LEU 861, PRO 863
Isorhamnetin	−8.3	S2 Domain	HIS 1058, VAL 729, SER 730, MET 731, THR 732, LYS 733, VAL 860, LEU 861, PRO 863, THR 778, ILE, 870, PHE 782, ALA 1056
Genistein	−8.2	S2 Domain	GLY 1059. SER 730, HIS 1058, THR 732, LYS 733, PRO 863, ASN 867, THR 870, PHE 782, ALA 1056
Luteolin	−8.2	S2 Domain	ALA 1056, GLY 1059, HIS 1058, ASP 867, ILE 870, THR 871, PRO 863, LEU 861, LYS 733, MET 731
Resveratrol	−7.9	S2 Domain	THR 732, HIS 1058, LYS 733, LEU 861, PRO 863, ASP 867, ILE 870, PHE 782
Apigenin	−7.7	S2 Domain	SER 730, HIS 1058, ALA 1056, ILE 870, PRO 863, LEU 861