Bioinformatics analysis of photoexcited natural flavonoid glycosides as the inhibitors for oropharyngeal HPV oncoproteins

Pourhajibagher, Maryam; Bahador, Abbas

doi:10.1186/s13568-024-01684-6

AMB Express

Table 2 Properties of molecular docking analysis between the HPV-18 E6 and E7 oncoproteins (target receptors) and natural flavonoid glycosides (ligands) including Fisetin, Kaempferol, Morin, Myricetin, and Quercetin

From: Bioinformatics analysis of photoexcited natural flavonoid glycosides as the inhibitors for oropharyngeal HPV oncoproteins

Compound Name	Molecular Formula	PubChem CID	Interactions		∆Gbinding (Kcal/mol)
Compound Name	Molecular Formula	PubChem CID	E6	E7	E6	E7
Fisetin	C₁₅H₁₀O₆	5281614	GLU45, PRO49, ARG67, PHE68, GLY70, TYR71, SER74, HIS78, ILE128, ARG129, GLY130, PRO335, GLN336, SER338, ALA339, GLU372, LEU373, GLN376, ARG383	ALA975, GLU976, TRP977, HIS978, TYR979, GLN1097, ARG1100, ARG1101, ASN1104, HIS1114, PRO1115, PRO1116, ILE1117, TYR1139, HIS1143	− 8.4	− 7.5
Kaempferol	C₁₅H₁₀O₆	5280863	GLU45, GLU46, PRO49, GLN50, ALA53, ASP66, ARG67, GLY70, TYR71, SER74, LEU76, SER80, TYR81, ASN127, ARG129, GLY130, ILE334, PRO335, SER338	ALA975, GLU976, TRP977, HIS978, TYR979, GLN1097, ARG1100, ARG1101, ARG1113, HIS1114, PRO1115, PRO1116, ILE1117, TYR1139, HIS1143	− 9.2	− 7.9
Morin	C₁₅H₁₀O₇	5281670	HIS65, ASP96, ALA97, ARG99, TYR100, ASN101, TYR172, GLY175, LYS176, TYR177, ILE330, MET331, PRO332, ASN333, ILE334	THR1009, GLU1013, LYS1018, TRP1077, PRO1078, ASP1079, HIS1080, GLY1081, CYS1082, CYS1121, SER1122, ALA1123, GLY1124, VAL1125, GLY1126, ARG1127, GLN1165, THR1166, ALA1168, GLN1169	− 8.4	− 7.3
Myricetin	C₁₅H₁₀O₈	5281672	PRO49, ASP66, ARG67, GLY70, TYR71, LEU373, SER74, LEU76, HIS78, ARG129, GLY130, PRO335, GLN336, SER338, ALA339, GLU372, GLN376, ARG383,	ALA975, GLU976, TRP977, HIS978, TYR979, ARG1100, ARG1101, ASN1104, ARG1113, HIS1114, PRO1115, PRO1116, ILE1117, GLU1135, TYR1139	− 8.9	− 7.4
Quercetin	C₁₅H₁₀O₇	5,280,459	GLU46, PRO49, GLN50, ALA53, ASP66, ARG67, PHE68, GLY70, TYR71, SER74, LEU76, TYR79, SER80, ASN127, ARG129, GLY130, ASN333, ILE334, PRO335, GLN336, MET337, SER338	ALA975, GLU976, TRP977, HIS978, TYR979, GLN1097, ARG1100, ARG1101, ASN1104, HIS1114, PRO1115, PRO1116, ILE1117, TYR1139, HIS1143,	− 8.9	− 7.5

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