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

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

1,* , 1
 and 2
Received: 17 September 2007; in revised form: 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.
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.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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.

AMA Style

Samee W, Nunthanavanit P, Ungwitayatorn J. 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis. International Journal of Molecular Sciences. 2008; 9(3):235-246.

Chicago/Turabian Style

Samee, Weerasak; Nunthanavanit, Patcharawee; Ungwitayatorn, Jiraporn. 2008. "3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis." Int. J. Mol. Sci. 9, no. 3: 235-246.


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