Document Detail


A QSAR approach for the prediction of stability of benzoglycolamide ester prodrugs.
MedLine Citation:
PMID:  16880645     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
A method consisting of quantitative structure-activity relationship (QSAR) (MLR) was developed to predict the hydrolytic rate constant of 37 benzoglycolamide ester prodrugs. The regression method was used as a calibration model for calculating the hydrolytic rate constant and investigating their linear characteristics. The QSAR study indicated the importance of the descriptors charge on amide nitrogen (AN), lipophilic parameter (log P) and nucleophilic frontal density (NUFD) in contribution to the ester hydrolysis with the correlation coefficient value of 0.908 for the developed MLR model. The models were validated by leave one out (LOO) technique as well as by the calculation of statistical parameters for the developed MLR models.
Authors:
Balasubramanian Narasimhan; Afaque Mehboob Ansari; Nartaj Singh; Vishnukant Mourya; Avinash Shridhar Dhakee
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Chemical & pharmaceutical bulletin     Volume:  54     ISSN:  0009-2363     ISO Abbreviation:  Chem. Pharm. Bull.     Publication Date:  2006 Aug 
Date Detail:
Created Date:  2006-08-01     Completed Date:  2006-10-10     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0377775     Medline TA:  Chem Pharm Bull (Tokyo)     Country:  Japan    
Other Details:
Languages:  eng     Pagination:  1067-71     Citation Subset:  IM    
Affiliation:
Department of Pharmaceutical Sciences, Guru Jambheshwar University, Hisar 125001, India.
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MeSH Terms
Descriptor/Qualifier:
Drug Stability
Esters / chemistry*
Glycolates / chemistry*
Linear Models*
Molecular Structure
Prodrugs / chemistry*
Quantitative Structure-Activity Relationship*
Chemical
Reg. No./Substance:
0/Esters; 0/Glycolates; 0/Prodrugs; 598-42-5/glycolamide

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


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