Table 3.

The pharmacophore RMSD and molecular docking results of 3b and 8b using Pim1 kinase PDB: 4DTK with the crucial amino acids in bold.

Compound	Pharmacophore RMSD	Binding energy score (Kcal/mol)	Interacting atom of the ligand	Interacting amino acids	Interaction type	Bond distance (Å)
7LI	NA*	−8.61	N1	Asp128	H-donor	2.93
			N1	Glu171	H-donor	3.03
			O2	Asp186	H-acceptor	2.93
			N1	Asp128	Ionic	2.93
			6-ring	Val52	pi-H	4.74
			5-ring	Leu120	pi-H	3.93
			5-ring	Ile185	pi-H	4.13
3b	0.32	−9.36	S	Asp128	H-donor	3.40
			O	Lys67	H-acceptor	2.15
			C	Phe49	H-pi	3.72
			5-ring	Val52	pi-H	4.61
			5-ring	Ile185	pi-H	4.53
8b	0.65	−10.39	C	Asp128	H-donor	3.55
			S	Val126	H-donor	4.15
			S	Glu171	H-donor	3.21
			F	Lys67	H-acceptor	2.23
			6-ring	Val52	pi-H	4.27
			6-ring	Ile185	pi-H	3.77

NA*: not available.