Table 7.

Results of molecular docking between the main Q-marker and the core predicted targets.

Ligand	Proteins	Affinity (kcal/mol)	Residues	Hydrogen bonds	Pi interactions
Caffeic acid	ESR1	-6.5	LEU346, LEU349, ALA350, LEU387, MET388, LEU391, ARG394, LEU428, PHE425	PHE404, GLU353 (3.0 A)	PHE404 (3.0 A)
	EGFR	-6.8	VAL726, ILE789, THR790, LEU788, THR854, CYS775, ASP855, ARG776, LEU777, MET776	LYS745, ALA743 (3.0 A)	—
	CDK2	-6.0	ASN132, ILE10, VAL18, ALA31	—	—
	CDK1	-6.0	MET785, LEU83, LEU135, GLN132, ILE10, VAL18, LYS33	ASP86 (3.0 A)	—
Chlorogenic acid	ESR1	-7.6	LEU349, GLU353, ALA350, LEU346, LEU525, HIS524, GLY521, MET421, TRP383, LEU384, MET388, LEU391, ARG394, ILE424, PHE425	—	PHE404 (3.0 A)
	EGFR	-8.3	GLY796, LEU1001, LEU718, GLY719, PHE723, LEU792, GLY721, VAL726, ALA722, LYS745	MET793, GLY724 (3.0 A)	—
	CDK2	-7.4	GLN65, ASP86, LEU134, GLN131, VAL64, ALA144, ASP145, LYS33, PHE82, ILE10, ALA31, PHE80, GLY11, VAL18	LEU83 (3.0 A)	—
	CDK1	-7.3	SER84, MET85, LEU83, ASP86, GLU12, LYS33, LEU135, PHE82, GLN132, ASN132, GLY13, ALA145, GLU8, LYS20, ILE10, ALA31, LYS9, VAL18	—	LYS89 (4.0)
Ellagic acid	ESR1	-7.0	LEU525, HIS524, GLY521, MET421, ILE424, MET388, LEU391, LEU346, ALA350, THR347, LEU428	—	PHE404 (3.0 A)
	EGFR	-8.8	LEU1001, LEU718, VAL726, LYS745, ALA743, THR790, GLY796, LEU792, MET793, LEU844	ASP855 (3.0 A)	—
	CDK2	-8.8	PHE82, GLN81, LEU134, VAL64, LYS33, VAL18, VAL31, ILE10	ASP145, LEU83 (3.0 A)	—
	CDK1	-8.8	PHE82, LEU135, ASP86, PHE80, ALA31, ILE10, VAL18, GLY11, GLY13, GLU12	LYS33, LEU83 (3.0 A)	—
Vanillic acid	ESR1	-6.1	LEU349, ALA350, GLU353, LEU346, PHE404, LEU384, LEU387, MET388, LEU391, ARG394	—	—
	EGFR	-5.4	LEU718, VAL726, LYS745, ASP855, THR854, LEU844, LEU792	MET793 (3.0 A)	—
	CDK2	-5.6	ASN132, ASP145, ALA144, LEU134, VAL64, PHE88, PHE82, LEU83, ALA31, ILE10	GLU81 (3.0 A)	—
	CDK1	-5.8	PHE82, GLU81, LEU135, ASP86, GLN132, ILE10, VAL18, LYS33, ALA31	LEU83 (3.0 A)	—