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3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis
Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Srinakharinwirot University, Nakhon Nayok, 26120, Thailand
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Mahidol University, Bangkok, 10400, Thailand
* Author to whom correspondence should be addressed.
Received: 17 September 2007; in revised form: 30 January 2008 / Accepted: 15 February 2008 / Published: 29 February 2008
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.
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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.
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.
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.