Skip to main content

Table 3 Binding energies of 19 main compounds and positive control drug to two potential targets

From: Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology

No. Mol ID Molecule Name 3CL (kcal/mol) ACE2 (kcal/mol)
1 MOL000098 quercetin −6.3 −7.9
2 MOL000006 luteolin −6.8 −8
3 MOL000422 kaempferol −6.8 −7.6
4 MOL004328 naringetol −6.7 −7.7
5 MOL000358 β-sitosterol −7.5 −7.9
6 MOL004908 glabridin −7.2 −7.9
7 MOL012922 l-stepholidine −6.7 −7.7
8 MOL000449 stigmasterol −7.8 −8.3
9 MOL004841 licochalcone B −6.2 −7.2
10 MOL006594 ephedrine −4.9 −6
11 MOL006637 pseudoephedrine −4.9 −5.7
12 MOL010921 estrone −8.8 −9.7
13 MOL009189 methylephedrine −4.5 −5.4
14 MOL009194 (+)-N-Methylpseudoephedrine −4.8 −5.4
15 MOL005017 phaseol −7.2 −8.3
16 MOL007207 (R)-coclaurine −6.4 −7.3
17 MOL002311 glycyrol −6.9 −8.4
18 MOL005573 genkwanin −6.6 −7.5
19 MOL000492 cianidanol −6.8 −7.9
20 Positive control Hydroxychloroquine −5.6 −6.1