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Int. J. Mol. Sci. 2008, 9(3), 235-246; https://doi.org/10.3390/ijms9030235

3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis

1
Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Srinakharinwirot University, Nakhon Nayok, 26120, Thailand
2
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Mahidol University, Bangkok, 10400, Thailand
*
Author to whom correspondence should be addressed.
Received: 17 September 2007 / Revised: 30 January 2008 / Accepted: 15 February 2008 / Published: 29 February 2008
(This article belongs to the Special Issue Structure-Property/Activity Modeling of Polyphenols)
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Abstract

A series of 7-hydroxy, 8-hydroxy and 7,8-dihydroxy synthetic chromone derivatives was evaluated for their DPPH free radical scavenging activities. A training set of 30 synthetic chromone derivatives was subject to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using molecular field analysis (MFA). The substitutional requirements for favorable antioxidant activity were investigated and a predictive model that could be used for the design of novel antioxidants was derived. Regression analysis was carried out using genetic partial least squares (G/PLS) method. A highly predictive and statistically significant model was generated. The predictive ability of the developed model was assessed using a test set of 5 compounds (r2pred = 0.924). The analyzed MFA model demonstrated a good fit, having r2 value of 0.868 and crossvalidated coefficient r2cv value of 0.771. View Full-Text
Keywords: 3D-QSAR; Chromone; Molecular field analysis (MFA); Antioxidants; Genetic partial least squares (G/PLS) method. 3D-QSAR; Chromone; Molecular field analysis (MFA); Antioxidants; Genetic partial least squares (G/PLS) method.
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Samee, W.; Nunthanavanit, P.; Ungwitayatorn, J. 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis. Int. J. Mol. Sci. 2008, 9, 235-246.

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