title: Discovery of novel inhibitors for Nek6 protein through homology model assisted structure based virtual screening and molecular docking approaches.
abstract: Nek6 is a member of the NIMA (never in mitosis, gene A)-related serine/threonine kinase family that plays an important role in the initiation of mitotic cell cycle progression. This work is an attempt to emphasize the structural and functional relationship of Nek6 protein based on homology modeling and binding pocket analysis. The three-dimensional structure of Nek6 was constructed by molecular modeling studies and the best model was further assessed by PROCHECK, ProSA, and ERRAT plot in order to analyze the quality and consistency of generated model. The overall quality of computed model showed 87.4% amino acid residues under the favored region. A 3 ns molecular dynamics simulation confirmed that the structure was reliable and stable. Two lead compounds (Binding database ID: 15666, 18602) were retrieved through structure-based virtual screening and induced fit docking approaches as novel Nek6 inhibitors. Hence, we concluded that the potential compounds may act as new leads for Nek6 inhibitors designing.
authors.affiliation: Department of Bioinformatics, Alagappa University, Karaikudi, Tamilnadu 630 004, India.
authors.forename: P
authors.initials: P
authors.lastname: Srinivasan
authors.affiliation: Department of Bioinformatics, Alagappa University, Karaikudi, Tamilnadu 630 004, India.
authors.forename: P
authors.initials: P
authors.lastname: Chella Perumal
authors.affiliation: Department of Bioinformatics, Alagappa University, Karaikudi, Tamilnadu 630 004, India.
authors.forename: A
authors.initials: A
authors.lastname: Sudha
mesh_terms: D000595:Amino Acid Sequence; D006801:Humans; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D000072379:NIMA-Related Kinases; D011485:Protein Binding; D047428:Protein Kinase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D017346:Protein Serine-Threonine Kinases / Q000037:antagonists & inhibitors / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D047428:Protein Kinase Inhibitors; C459456:NEK6 protein, human; D000072379:NIMA-Related Kinases; D017346:Protein Serine-Threonine Kinases