TABLE 1.

Bond interactions between ligands and CDK1 during molecular docking, induced fit docking and molecular dynamics simulation.

Compounds	Hydrogen bonds			π- π bonds
	MD	IFD	MDS	MDS
LZ9	Glu81, leu83	Ile10, Glu81, Leu83	Glu81, Leu83, Asp146	Tyr15
Spiraeoside	Glu8, Ile10, Leu83, Ser84, Asp86	Glu8, Ile10, Lys33 Leu83, Ser84, Asp146	—	—
Robinetin	Ile10, Leu83, Ser84, Asp86	Ile10, Lys33, Leu83, Asp86, Asp146	Thr14, Lys33, Val64, Glu81, Leu83, Arg158	Phe80
6_hydroxyluteolin	Ile10, Glu81, Leu83, Ser84	Ile10, Lys33, Glu81, Leu83, Ser84	Thr14, Lys33, Glu51, Leu83, Arg158, Phe147	—
Quercetagetin	Ile10, Glu81, leu83, asp86	Tyr15, Glu81, Leu83, Gln132	Lys33, Glu51, Leu83	—

MD, molecular docking; IFD, induced fit docking; MDS, molecular dynamics simulation.