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Quantitative Structure-Activity Relationship Study of Aromatic Inhibitors against Rat Lens Aldose - Reductase Activity using Variable Selections

Authors
 Mankil Jung  ;  Yongnam Lee  ;  Hyun Chul Lee  ;  Eun Jig Lee  ;  Eunyoung Lim  ;  Minjoo Shim 
Citation
 Medicinal Chemistry, Vol.9(3) : 410-419, 2013 
Journal Title
 Medicinal Chemistry 
ISSN
 1573-4064 
Issue Date
2013
Abstract
A quantitative structure-activity relationship (QSAR) study of aromatic inhibitors against aldose reductase (AR) activity was performed using variable selection from stepwise multiple linear regression (MLR) and genetic algorithm (GA)-MLR. As a result of variable selection, stepwise MLR and GA-MLR gave the same results with one, two, three and five descriptors and different results with four and six descriptors. GA-MLR produced higher values and was better in explanatory and predictive power than stepwise MLR in four variables. AR activity (pIC50) of aromatic derivatives was expressed with acceptable explanatory (74.6-81.2%) and predictive power (68.8-74.4%) in models 3 and 4. The resulting models with the given descriptors illustrate that hydrophobic and electrostatic interactions play a significant role in inhibition of AR activity. This study suggests that the QSAR models can be used as guidelines to predict improved aldose reductase inhibitory activity and to obtain reliable predictions in structurally diverse compounds.
URI
https://ir.ymlib.yonsei.ac.kr/handle/22282913/86464
DOI
10.2174/1573406411309030012
Appears in Collections:
1. Journal Papers (연구논문) > 1. College of Medicine (의과대학) > Dept. of Internal Medicine (내과학교실)
Yonsei Authors
이은직(Lee, Eun Jig) ; 이현철(Lee, Hyun Chul)
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http://www.eurekaselect.com/107537/article
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