QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state (E-State) atom parameters

• Authors: Supratim Ray , Chandana Sengupta , Kunal Roy
• Languages of publication: EN

Abstracts

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). [...]

Keywords

EN

Flavonoids; antioxidant; QSAR

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2007
• Volume: 5
• Issue: 4
• Pages: 1094-1113

Dates

published

1 - 12 - 2007

online

12 - 9 - 2007

Contributors

author

Supratim Ray

• Drug Theoretics & Cheminformatics Lab, Division of Medicinal & Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700 032, India

author

Chandana Sengupta

• Drug Theoretics & Cheminformatics Lab, Division of Medicinal & Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700 032, India

author

Kunal Roy

• Drug Theoretics & Cheminformatics Lab, Division of Medicinal & Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700 032, India

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Identifiers

DOI

10.2478/s11532-007-0047-3