Document Detail


CoMFA and docking studies on triazolopyridine oxazole derivatives as p38 MAP kinase inhibitors.
MedLine Citation:
PMID:  17825954     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
With the objective to design new chemical entities with enhanced inhibitory potencies against p38 MAP alpha kinase, the 3D-QSAR and Comparative Molecular Field Analysis (CoMFA) studies were carried out on triazolopyridine oxazole compounds as inhibitors of these kinase is presented here. The developed model gave q(2) value of 0.707 and r(2) value of 0.942 for CoMFA. The high leave-one-out (LOO) cross-validated correlation coefficient q(2) reveals that the model is a useful tool for the prediction of test set of 19 compounds that were not included in the training set of 55 compounds. The results not only lead to better understanding of structural requirements of p38 alpha inhibitors but also can help in the design of new potent inhibitors. The binding mode of the compounds at the active site of p38 MAP alpha kinase was explored using Glide docking program and hydrogen-bonding interactions were observed between the inhibitors and the target. The details of amino acid interactions of the active site are discussed briefly and correlated with the contour plots.
Authors:
M Ravi Shashi Nayana; Y Nataraja Sekhar; N Siva Kumari; S K Mahmood; Muttineni Ravikumar
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Publication Detail:
Type:  Journal Article     Date:  2007-07-29
Journal Detail:
Title:  European journal of medicinal chemistry     Volume:  43     ISSN:  0223-5234     ISO Abbreviation:  Eur J Med Chem     Publication Date:  2008 Jun 
Date Detail:
Created Date:  2008-06-02     Completed Date:  2008-09-03     Revised Date:  2009-11-19    
Medline Journal Info:
Nlm Unique ID:  0420510     Medline TA:  Eur J Med Chem     Country:  France    
Other Details:
Languages:  eng     Pagination:  1261-9     Citation Subset:  IM    
Affiliation:
Bioinformatics Division, Environmental Microbiology Lab, Department of Botany, Osmania University, Hyderabad 500 007, A.P., India.
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MeSH Terms
Descriptor/Qualifier:
Models, Molecular
Molecular Structure
Oxazoles / chemistry*,  pharmacology
Protein Kinase Inhibitors / chemistry*,  pharmacology
p38 Mitogen-Activated Protein Kinases / antagonists & inhibitors*
Chemical
Reg. No./Substance:
0/Oxazoles; 0/Protein Kinase Inhibitors; EC 2.7.11.24/p38 Mitogen-Activated Protein Kinases

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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