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  1. 2 Open Chemistry

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  1. 1 2008

  2. 1 2007

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  1. 2 Ray S.

  2. 2 Roy K.

  3. 2 Sengupta C.

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QSAR modeling for lipid peroxidation inhibition potential of flavonoids using topological and structural parameters

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Ray S., Sengupta C., Roy K.
Open Chemistry
|
2008
|
vol. 6
|
issue 2
267-276
EN
In the present study, Quantitative Structure-Activity Relationship (QSAR) modeling has been carried out for lipid peroxidation (LPO)-inhibition potential of a set of 27 flavonoids, using structural and topological parameters. For the development of models, three methods were used: (1) stepwise regression, (2) factor analysis followed by multiple linear regressions (FA-MLR) and (3) partial least squares (PLS) analysis. The best equation was obtained from stepwise regression analysis (Q2 = 0.626) considering the leave-oneout prediction statistics. [...]
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QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state (E-State) atom parameters

100%
Ray S., Sengupta C., Roy K.
Open Chemistry
|
2007
|
vol. 5
|
issue 4
1094-1113
EN
In the present paper QSAR modeling using electrotopological state atom (E-state) parameters has been attempted to determine the antiradical and the antioxidant activities of flavonoids in two model systems reported by Burda et al. (2001). The antiradical property of a methanolic solution of 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and the antioxidant activity of flavonoids in a β-carotenelinoleic acid were the two model systems studied. Different statistical tools used in this communication are stepwise regression analysis, multiple linear regressions with factor analysis as the preprocessing step for variable selection (FA-MLR) and partial least squares analysis (PLS). In both the activities the best equation is obtained from stepwise regression analysis, considering, both equation statistics and predictive ability (antiradical activity: R 2 = 0.927, Q2 = 0.871 and antioxidant activity: R 2 = 0.901, Q2 = 0.841). [...]
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