ArticleTheScientificWorldJournal2014
Discovery of novel inhibitors for Nek6 protein through homology model assisted structure based virtual screening and molecular docking approaches.
Article in TheScientificWorldJournal, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- (5E,7E)-4,5,6 Trihydroxy-3-(hydroxymethyl)tetrahydro-2H-pyran-2-ylheptadeca-5,7-dienoate fromBioinorganic chemistry and applications · 2022Article
- Identification and antitumor activity of a novel inhibitor of the NIMA-related kinase NEK6.Scientific reports · 2018Article
- In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.MedChemComm · 2018Review
- In vitro and in silico characterization of angiogenic inhibitors from Sophora interrupta.Journal of molecular modeling · 2016Article
- Kinase inhibitor profile for human nek1, nek6, and nek7 and analysis of the structural basis for inhibitor specificity.Molecules (Basel, Switzerland) · 2015Article
- Screening of Potential Phytocompounds FromJournal of pharmacy & bioallied sciencesArticle
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Authors and funding
3 authors.
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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.
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