Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches

Table 3

Summary of IFD results for ten best lead molecules.

S. no.	Compound ID	Glide score	Glide energy; (kcal/mol)	IFD score	Interaction amino acids
1	15666	−14.934	−90.700	−609.466	Ile51, Ala125, Lys174, Leu191, Lys74, Thr210, Gln244
2	18602	−12.262	−78.495	−601.331	Arg53, Lys174, Asn177, Asp129
3	18603	−13.177	−81.516	−603.036	Asp129, Arg53, Lys174, Leu193, Lys74, Ala125
4	18592	−14.058	−89.051	−605.962	Gln55, Arg53, Ile51, Lys74, Ala176, Asn177, Ala125
5	18596	−13.395	−81.759	−606.784	Pro211, Lys174, Gly192, Ser57
6	18594	−13.828	−83.107	−606.325	Ala176, Lys174, Ala125, Arg53, Lys74
7	18599	−11.869	−90.037	−605.996	Thr210, Lys174, Asn177, Lys74, Arg53, Ile51, Glu123
8	13581	−12.211	−65.306	−604.068	Asp126, Ala127, Asp129, Asp190
9	18597	−13.041	−82.403	−605.047	Tyr212, Thr210, Lys174, Lys74, Asp190, Glu123
10	18598	−13.709	−84.140	−606.432	Lys174, Leu193, Arg53, Ile51, Ala125