| Cyclin-dependent kinases 5 template: Useful for virtual screening. | |
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MedLine Citation:
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PMID: 22079569 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The present study reports the development of a template for the active binding site of Cdk5 for structure-based drug design. The developed template of Cdk5 was validated by redocking with ligands I (PBD code 1UNG), II (PBD code 1UNL) and III (PBD code 1UNH). The results demonstrate a good match of the docked and the crystallographic binding orientations with RMSD less than 2.0Å. The validation results show that the constructed Cdk5 template is a good model system for predicting ligand binding orientations and binding affinities. Furthermore, the developed template was applied to predict binding mode and binding affinity of thirty-six known Cdk5 inhibitors. The results showed that the binding energy of almost Cdk5 inhibitors related to their biological evaluation. |
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Authors:
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Siripit Pitchuanchom; Chantana Boonyarat; Stefano Forli; Arthur J Olson; Chavi Yenjai |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-11-11 |
Journal Detail:
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Title: Computers in biology and medicine Volume: - ISSN: 1879-0534 ISO Abbreviation: - Publication Date: 2011 Nov |
Date Detail:
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Created Date: 2011-11-14 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 1250250 Medline TA: Comput Biol Med Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2011 Elsevier Ltd. All rights reserved. |
Affiliation:
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Natural Products Research Unit, Department of Chemistry and Center for Innovation in Chemistry, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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