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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