Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches
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...
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| Format: | Article |
| Language: | English |
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Wiley
2014-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1155/2014/967873 |
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| author | P. Srinivasan P. Chella Perumal A. Sudha |
| author_facet | P. Srinivasan P. Chella Perumal A. Sudha |
| author_sort | P. Srinivasan |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-1bf8a9922c4a4ac6a7c326178b89eb03 |
| institution | Kabale University |
| issn | 2356-6140 1537-744X |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-1bf8a9922c4a4ac6a7c326178b89eb032025-02-03T06:12:17ZengWileyThe Scientific World Journal2356-61401537-744X2014-01-01201410.1155/2014/967873967873Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking ApproachesP. Srinivasan0P. Chella Perumal1A. Sudha2Department of Bioinformatics, Alagappa University, Karaikudi, Tamilnadu 630 004, IndiaDepartment of Bioinformatics, Alagappa University, Karaikudi, Tamilnadu 630 004, IndiaDepartment of Bioinformatics, Alagappa University, Karaikudi, Tamilnadu 630 004, IndiaNek6 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.http://dx.doi.org/10.1155/2014/967873 |
| spellingShingle | P. Srinivasan P. Chella Perumal A. Sudha Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches The Scientific World Journal |
| title | Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches |
| title_full | Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches |
| title_fullStr | Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches |
| title_full_unstemmed | Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches |
| title_short | Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches |
| title_sort | discovery of novel inhibitors for nek6 protein through homology model assisted structure based virtual screening and molecular docking approaches |
| url | http://dx.doi.org/10.1155/2014/967873 |
| work_keys_str_mv | AT psrinivasan discoveryofnovelinhibitorsfornek6proteinthroughhomologymodelassistedstructurebasedvirtualscreeningandmoleculardockingapproaches AT pchellaperumal discoveryofnovelinhibitorsfornek6proteinthroughhomologymodelassistedstructurebasedvirtualscreeningandmoleculardockingapproaches AT asudha discoveryofnovelinhibitorsfornek6proteinthroughhomologymodelassistedstructurebasedvirtualscreeningandmoleculardockingapproaches |