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QSAR study of lipid peroxidation-inhibition potential of some phenolic antioxidants

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Title QSAR study of lipid peroxidation-inhibition potential of some phenolic antioxidants
 
Creator Ray, Supratim
De, Kakali
Sengupta, Chandana
Roy, Kunal
 
Subject QSAR
LPO-inhibition potency
Phenolic antioxidants
FA-MLR
Stepwise analysis
 
Description 198-205
QSAR models have been developed for lipid peroxidation (LPO)-inhibition potential of a series of phenolic compounds
in phosphate-buffered and pre-emulsified linoleic acid systems using the descriptors such as topological indices, topological
charge indices and quantum chemical descriptors. In both model systems, a considerably large number (131) of descriptors
have been used. The subsequent variable selection is made using standard techniques like stepwise regression and multiple
linear regression (MLR) with factor analysis (FA) as the data-preprocessing step for variable selection (FA-MLR). The best
equation is obtained from FA-MLR (R² = 0.950, Q² = 0.914) for the first system, and from stepwise regression analysis (R² =
0.960, Q² = 0.949) for the second system. The results reveal that bond dissociation enthalpy (BDE) and maximal
electrotopological positive variation (MAXDP) have negative contributions to the LPO-inhibition activity. The best
equations satisfy the Fmax criteria suggested by Livingstone and Salt (2005). The derived equations may be helpful in
designing novel phenolic antioxidants.
 
Date 2008-09-01T09:23:47Z
2008-09-01T09:23:47Z
2008-06
 
Type Article
 
Identifier 0301-1208
http://hdl.handle.net/123456789/1933
 
Language en_US
 
Publisher CSIR
 
Source IJBB Vol.45(3) [June 2008]