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3d-qsar investigation of synthetic antioxidant chromone derivatives by molecular field analysis3 d-qsar调查合成抗氧化色酮衍生物的分子场分析
Int. J. Mol. Sci. 2008, 9, 235-246
International Journal of
Molecular Sciences
ISSN 1422-0067
© 2008 by MDPI
/ijms
Full Research Paper
3D-QSAR Investigation of Synthetic Antioxidant Chromone
Derivatives by Molecular Field Analysis
Weerasak Samee 1,*, Patcharawee Nunthanavanit 1 and Jiraporn Ungwitayatorn 2
1 Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy,
Srinakharinwirot University, Nakhon Nayok, 26120, Thailand; E-mail: patcharawee@swu.ac.th
2 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Mahidol University, Bangkok,
10400, Thailand; E-mail: pyjuw@mahidol.ac.th
* Author to whom correspondence should be addressed; E-mail: weerasak@swu.ac.th
Received: 17 September 2007 / Revised form received: 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 o
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