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Table 4 Computed binding free/Gibbs free energy (ΔG0) and calculated inhibition/dissociation constant (Ki) scores of reference ligands, selected flavonoids and drugs (used as control) against Mpro/3CLpro, PLpro and ACE2 of COVID-19

From: Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: an in silico molecular modeling approach in battling the COVID-19 outbreak

Name Flavonoids Mpro/3CLpro (6LU7) PLpro (6WX4) ACE2 (1R4L)
Binding energy, ΔG0 (kcal/mol) Inhibition constant, Ki (nM) Binding energy, ΔG0 (kcal/mol) Inhibition constant, Ki (nM) Binding energy, ΔG0 (kcal/mol) Inhibition constant, Ki (nM)
N3 − 6.9 8391.94
VIR251 − 5.5 89,909.02
XX5 − 8.2 927.87
C2 Baicalein − 6.9 8391.94 − 6.2 27,468.36 − 8.9 283.48
C3 Luteolin − 8.2 927.87 − 7.1 5980.37 − 10.1 37.13
C8 Chrysin − 6.8 9940.99 − 6.3 23,188.12 − 8.6 471.22
C16 Luteoforol − 7.2 5048.48 − 6.1 32,538.68 − 8.7 397.79
C18 3-Methylkaempferol − 6.9 8391.94 − 6.0 38,544.92 − 8.4 66,123
C22 Sappanchalcone − 6.6 13,949.67 − 5.9 45,659.84 − 8.6 471.22
C23 3-Deoxysappanchalcone − 6.2 27,468.36 − 5.7 64,072.08 − 8.2 927.87
C24 (+)-Catechin − 7.0 7084.27 − 6.4 19,574.84 − 8.5 558.19
C33 Biochanin A − 6.8 9940.99 − 6.8 9940.99 − 8.9 283.48
C34 Formononetin − 7.0 7084.27 − 6.4 19,574.84 − 8.9 283.48
C35 Cyanidin − 7.1 5980.37 − 6.6 13,949.67 − 8.9 283.48
C36 Peonidin − 6.9 8391.94 − 6.6 13,949.67 − 9.0 239.3
C37 Malvidin − 6.8 9940.99 − 5.8 54,088.09 − 8.8 335.8
C38 Apigenidin − 6.7 11,775.97 − 6.4 19,574.84 − 8.7 397.79
C40 Eriodictyol − 7.5 3037.1 − 6.1 32,538.68 − 8.8 335.8
C41 Hesperetin − 7.3 4261.8 − 6.1 32,538.68 − 8.8 335.8
C42 Naringenin − 7.1 5980.37 − 6.2 27,468.36 − 8.6 471.22
C43 Abyssinone II − 8.4 661.23 − 7.3 4261.8 − 10.5 18.86
Con-1 Hydroxychloroquine − 5.8 54,088.09 − 5.4 106,505.11 − 7.7 2164.34
Con-2 Remdesivir − 6.7 11,775.97 − 6.5 16,524.61 − 10.0 43.98
Con-3 Camostat mesylate − 6.7 11,775.97 − 5.9 45,659.84 − 9.0 239.3