. 2021 May 21;13(2):100449. doi: 10.1016/j.jaim.2021.05.003

Table 2.

Predicted binding affinity of all 15 tested phytochemicals and Quercetin, Remdesivir, PF-00835231 against SARS-CoV-2 M^pr^o.

Compound	AutoDock Binding Energy ΔGb (kcal/mol)	No. of H-bonds	Interacting Residues	Inhibition constant (Ki) (nM)
Ursolic acid	−8.7	3	Thr24, Leu141^a, Ser144^a	421.27
Hyperoside	−8.6	6	Leu141^a, Ser144^a, His163^a, Arg188^a, Thr190^a, Gln192	494.36
α-Hederin	−8.5	4	His163^a, Glu166, Gln189	585.97
PF-00835231	−8.4	8	His41, Leu141^a, Gly143^a, Ser144^a, Cys145, Gln189	3764.107
Nimbaflavone	−8	1	His163^a	1370.95
Remdesivir	−7.7	5	Phe140, Leu141^a, Gly143^a, Ser144^a, His163^a	2260.33
quercetin	−7.4	8	Leu141^a, Gly143^a, Ser144^a, Cys145, His163^a	694.55
Epigallocatechin	−7.3	7	Leu141^a, Ser144^a, Cys145, His163^a	4461.61
Curcumin	−7.1	4	Gly143^a, Ser144^a	6268.33
Catechins	−7.1	2	Thr26, Gln189	6268.33
Piperine	−6.8	3	Thr25, Ser144^a, Cys145	10334.73
Echinocystic acid diacetate	−6.7	1	Glu166	12249.81
6-gingerol	−5.8	5	Arg188^a, Gln189, Thr190^a, Gln192	56008.89
6-shogaol	−5.8	4	Arg188^a, Thr190^a, Gln192	56008.89
6-paradol	−5.7	5	Glu166, Arg188^a, Thr190^a, Gln192	66387.61
Eugenol	−4.9	6	Leu141^a, Gly143, Ser144^a, Cys145, His163^a	256085.29
Ajoene	−4.1	Nil	Nil	987829.94
Allicin	−3.6	2	Ser144^a, Cys145	2288176.65

Hotspot residue.