Table 4.

Induced fit docking results of the active compounds inside PIM-1 kinase active site.

Code	Score (kcal/mol)	Hydrogen bonds interaction amino acids	Hydrophobic interaction amino acids	Polar interaction amino acids
Co-crystallised ligand (Figure 9)	−6.731	One H-bond between oxygen of C═O and Lys67 (key amino acid for inhibition of PIM-1 kinase).	Leu44, Phe49, Ala65, Ile104, Leu120, Val126, Leu174, Ile185	Gly45, Ser46, Glu89, Glu121, Arg122, Asp186 pi–H interaction between pyridone moiety and Val52
4c (Figure 10)	−8.18	One H-bond between nitrogen of CN and Lys67*.	Leu44, Phe49, Ala65, Ile104, Leu120, Val126, Ile185.	Gly45, Ser46, Gly47, Gly50, Ser51, Glu121, Arg122, Lys169, Glu171, Asn172, Asp128, Asp186 Three pi–H interactions: two pi–H interactions between pyridone moiety and Val52 and one pi–H interaction between phenolic moiety and Leu174.
4f (Figure 11)	−8.197	No H-bond.	Leu44, Phe49, Val52, Ala65, Ile104, Leu120, Val126, Phe130, Ile185.	Gly45, Ser46, Gly47, Gly50, Ser51, Lys67, Glu89, Arg122, Asp131, Glu171, Asn172, Asp128, Asp186 One pi–H interaction between phenolic moiety and Leu174.

*Amino acids interacted with the co-crystallised ligand were marketed in bold format and the key residue Lys67 was highlighted.