Document Detail


Binding Free-Energy Calculation is a Powerful Tool for Drug Optimization : Calculation and Measurement of Binding Free Energy for 7-Azaindole Derivatives to Glycogen Synthase Kinase-3β
MedLine Citation:
PMID:  24884406     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Present computational lead (drug)-optimization is lacking in thermodynamic tactics. To examine whether calculation of binding free-energy change (ΔG) is effective for the lead-optimization process, binding ΔGs of 7-Azaindole derivatives to ATP binding site of Glycogen Synthase Kinase-3β (GSK-3β) were calculated. The result was a significant correlation coefficient of r = 0.895 between calculated and observed ΔGs. This indicates that calculated ΔG reflects the inhibitory activities of 7-Azaindole derivatives. In addition to quantitative estimation of activity, ΔG calculation characterizes the thermodynamic behavior of 7-Azaindole derivatives, providing also useful information for inhibitor optimization on affinity to water molecules.
Authors:
Kunihiro Kitamura; Yunoshin Tamura; Tomokazu Ueki; Koji Ogata; Shigeho Noda; Ryutaro Himeno; Hiroshi Chuman
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-6-2
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  -     ISSN:  1549-960X     ISO Abbreviation:  J Chem Inf Model     Publication Date:  2014 Jun 
Date Detail:
Created Date:  2014-6-2     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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