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

Table 2

Extra Precision (XP) results for the ten lead compounds obtained through virtual screening approach.

S. no.	Lead molecules^a	Glide score	Glide energy; (kcal/mol)	H-bond interactions	Interacting amino acids
1	15666	−12.024	−69.773	6	Ile51, Lys74, Ala125, Lys174, Gly192, Thr250
2	18602	−11.095	−70.845	6	Arg53, Arg53, Lys74, Asp129, Lys174, Asp190
3	18603	−10.357	−65.248	6	Gln55, Lys74, Lys174, Asn177, Asp190, Asp190
4	18592	−10.189	−76.731	5	Arg53, Lys174, Lys174, Tyr212, Ser245
5	18596	−10.006	−72.922	8	Ile51, Ile51, Lys74, Glu123, Ala125, Ser131, Lys135, Lys174
6	18594	−9.560	−76.319	6	Ile51, Lys74, Glu123, Alu125, Lys174, Asn177
7	18599	−9.477	−69.921	7	Arg53, Arg53, Lys74, Ala125, Asp129, Lys175, Asn177
8	13581	−9.333	−56.474	4	Lys74, Lys135, Lys174, Asp190
9	18597	−9.253	−72.195	7	Ile51, Arg53, Lys74, Glu123, Ala125, Lys174, Asn177
10	18598	−9.040	−68.177	4	Lys74, Ala125, Lys174, Asp190

aLigand IDs are from the Binding database.