Pharmacoinformatic study of inhibitory potentials of selected flavonoids against papain-like protease and 3-chymotrypsin-like protease of SARS-CoV-2

Tijjani, Habibu; Adegunloye, Adegbenro P.; Uba, Auwalu; Adebayo, Joseph O.; Gyebi, Gideon A.; Ibrahim, Ibrahim M.

doi:10.1186/s40816-022-00347-y

Clinical Phytoscience

International Journal of Phytomedicine and Phytotherapy

Table 2 Binding energies and amino acid interactions of flavonoids with 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2^a

From: Pharmacoinformatic study of inhibitory potentials of selected flavonoids against papain-like protease and 3-chymotrypsin-like protease of SARS-CoV-2

Compound(PubChem CID)	Hydrogen bonding–related residues	Non- hydrogen bonding–related residues	Binding Energy (Kcal/mol)
Lopinavir*(92727)	GLN110	ILE106, VAL104, PHE294, ASP295, ILE249, PRO293, HIS246, VAL202, ASP153	-7.3
Ritonavir*(392622)	GLN110	GLN110, ARG105, PHE103, VAL104, VAL202, PRO132, ILE200, HIS246, PHE294	-7.1
Isonymphaeol B(10070991)	THR292, ASP295, ARG298, SER158	THR111, PHE294, ASP153, PRO293, ILE249, VAL202, HIS246	-8.7
Baicalin(64982)	CYS156, THR111, SER158	PHE294, PRO293, ILE249, GLN110	-8.3
Abyssinone II(10064832)	ASP295	ILE249, HIS246, VAL202, ILE200, PRO293, PHE294, ARG298	-8.2
Apigetrin(5280704)	THR111, ASP153, SER158	PHE294, PRO293, GLN110	-8.1
Tomentin A(71659627)	ASN151, THR111	ILE249, PHE294	-8.1
Tomentin B(71659628)	ASN151, THR111	PHE294, ILE249	-8.1
Isobavachalcone(5281255)	ASN151	PRO293, PRO132, ILE200, HIS246	-8.0
Sanggenol A(15233693)	SER158	THR111, ILE249, HIS246, VAL202, PRO293, ASP153, PHE294	-8.0
Silymarin(5213)	--	VAL202, PHE294, ASN151, ASP295, ILE249, PRO108	-8.0
Rutin(5280805)	ASP295, GLY109	PHE294, PRO293, THR292, ILE249	-7.9
Methoxymatteucin(158031)	THR111	PRO108, ILE249, PRO293, PHE294	-7.8
3,4'-dihydroxyflavone(145726)	THR111	VAL202, ILE249, PRO293, THR292, PHE294	-7.7
Rhoifolin(5282150)	SER158, GLN110, THR111, ASP295, PHE294	SER158, PHE294, PRO108, PHE8, ASN151	-7.7
Licorice(163463)	GLN110	PHE294, HIS246, ILE249	-7.6
Gallocatechingallate(5276890)	ASN151, ASP153, LYS102	VAL104, PHE294, ASP153	-7.6
Procyanidin(107876)	ASP295, THR111, LYS102, ARG105	VAL104, ASP153	-7.6
Ugonin M(135891244)	GLY109	VAL202, ILE249, PRO293	-7.6
Baicalein(5281605)	ASN151, ASP295	ARG298, ILE249, GLN110, PRO293	-7.5
Diosmetin(5281612)	PRO108, THR111, ASN151	VAL202, PHE294, THR292, PRO293	-7.5
Flavopiridol(5287969)	THR111, ASP295	PHE294, ILE249, GLN110	-7.5

^*Reference compounds;.^aResults presented here are for the twenty flavonoids for which the enzyme has the highest binding affinities; those for other flavonoids are presented in Supplementary material, Table S2

Back to article page