Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (M^pro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study

Table 2

Molecular docking analysis of several plant compounds against S protein (6VXX) and M^pro (6LU7).

Ligands	PubChem CID	Binding free energy (kcal/mol)
		6VXX	6LU7
Nelfinavir	64143	−8.8	−8.2
Hydroxychloroquine sulfate	12947	−7.3	−6.6
Chloroquine	2719	−6.1	−5.3
Hesperidin	10621	−10.4	−8.3
Nabiximols	9852188	−10.2	−8.0
Pectolinarin	168849	−9.8	−8.2
Epigallocatechin gallate	65064	−9.8	−7.8
Rhoifolin	5282150	−9.5	−8.2
Morin	5281670	−8.8	−7.8
Kaempferol	5280863	−8.5	−7.8
Herbacetin	5280544	−8.3	−7.2
Ethyl cholate	6452096	−8.1	−6.7
Nobiletin	72344	−8.1	−6.4
Tangeretin	68077	−7.9	−6.5
Chalcone	637760	−7.5	−6.2
Quinine	3034034	−7.5	−6.9
6-Gingerol	442793	−6.3	−5.8
Bis (3, 5, 5-trimethylhexyl) phthalate	34277	−6.1	−5.6
Myristicin	4276	−6.1	−5.3
Eugenol	3314	−6.1	−5.4
6-Shogaol	5281794	−5.5	−5.8