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

Shawan, Mohammad Mahfuz Ali Khan; Halder, Sajal Kumar; Hasan, Md. Ashraful

doi:10.1186/s42269-020-00479-6

Bulletin of the National Research Centre

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)
Name	Flavonoids	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

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