Article (Scientific journals)
Quantitative Structure-Activity Relatioships studies of antioxydant hexahydropyridoindoles and flavonoids derivatives
Durand, Anne-Catherine; Farce, Amaury; Carato, Pascal et al.
2007In Journal of Enzyme Inhibition and Medicinal Chemistry, 22 (5), p. 556-562
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Keywords :
pinoline; beta-carbolines; melatonin; hexahydropyridoindoles; flavonoids; 2D-QSAR; antioxidant
Abstract :
[en] In order to predict the antioxidant activity of 22 pinoline derivatives (1,2,3,4-tetrahydro-b-carbolines), two dimensional quantitative-structure activity relationships (2D-QSAR) analysis of 19 hexahydropiridoindoles and 12 flavonoids was realized. Five statistically significant models were obtained from randomly constituted training sets (21 compounds) and subsquently validated with the corresponding test sets (10 compounds). Antioxidant activity (pIC50) was correlated with 5 molecular descriptors calculated with the software DRAGON. The best predictive model (n = 21, q2 = 0.794, N = 2, r2 = 0.888, s = 0.157) could offer structural insights into the features conferring a strong antioxidant activity to compounds built from a pinoline scaffold prior to their synthesis.
Research center :
Laboratoire de Chimie Thérapeutique, Université de Lille 2
Disciplines :
Pharmacy, pharmacology & toxicology
Computer science
Author, co-author :
Durand, Anne-Catherine;  Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique
Farce, Amaury;  Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique
Carato, Pascal;  Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique
Dilly, Sébastien ;  Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique
Yous, Said;  Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique
Berthelot, Pascal;  Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique
Chavatte, Philippe;  Université de Lille 2 > Faculté des Sciences Pharmaceutiques et Biologiques > Laboratoire de Chimie Thérapeutique
Language :
English
Title :
Quantitative Structure-Activity Relatioships studies of antioxydant hexahydropyridoindoles and flavonoids derivatives
Publication date :
October 2007
Journal title :
Journal of Enzyme Inhibition and Medicinal Chemistry
ISSN :
1475-6366
eISSN :
1475-6374
Publisher :
Taylor & Francis Health Sciences, London, United Kingdom
Volume :
22
Issue :
5
Pages :
556-562
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 09 June 2011

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