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Indian Journal of Biochemistry and Biophysics (IJBB) >
IJBB Vol.45 [2008] >
IJBB Vol.45(3) [June 2008] >
| Title: | QSAR study of lipid peroxidation-inhibition potential of some phenolic antioxidants |
| Authors: | Ray, Supratim
De, Kakali
Sengupta, Chandana
Roy, Kunal |
| Keywords: | QSAR
LPO-inhibition potency
Phenolic antioxidants
FA-MLR
Stepwise analysis |
| Issue Date: | Jun-2008 |
| Publisher: | CSIR |
| Abstract: | 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. |
| Page(s): | 198-205 |
| ISSN: | 0301-1208 |
| Source: | IJBB Vol.45(3) [June 2008]
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