Table 5 Binding energy values of compounds in AE with SARS-CoV-2 3CL pro and ACE2
From: The important herbal pair for the treatment of COVID-19 and its possible mechanisms
Active components | Formula | Molecular weight | CAS number | Binding energy(kJ/mol) | |
|---|---|---|---|---|---|
3CLpro | ACE2 | ||||
Quercetin | C15H10O7 | 302.25 | 117-39-5 | − 30.1 ± 0.6 | − 34.3 ± 0.0 |
Kaempferol | C15H10O6 | 286.25 | 520-18-3 | − 29.5 ± 1.4 | − 33.4 ± 0.6 |
Luteolin | C15H10O6 | 286.25 | 491-70-3 | − 29.7 ± 1.6 | − 34.3 ± 0.0 |
beta-Sitosterol | C29H50O | 414.69 | 83-46-5 | − 28.1 ± 0.2 | − 36.5 ± 1.6 |
Naringenin | C15H12O5 | 272.25 | 480-41-1 | − 30.1 ± 0.6 | − 33.0 ± 0.0 |
Stigmasterol | C29H48O | 412.7 | 83-48-7 | − 30.8 ± 1.9 | − 36.5 ± 1.5 |
l-SPD | C19H21NO4 | 327.4 | 6562-13-3 | − 28.3 ± 0.7 | − 34.7 ± 0.0 |
Estrone | C18H22O2 | 270.4 | 53-16-7 | − 29.8 ± 0.2 | − 33.4 ± 0.0 |
Glabridin | C20H20O4 | 324.4 | 59870-68-7 | − 30.0 ± 2.8 | − 35.9 ± 0.6 |
Machiline | C17H19NO3 | 285.34 | 2196-60-3 | − 25.6 ± 0.7 | − 30.9 ± 0.3 |