Publication: 3D-QSAR investigation of synthetic antioxidant chromone derivatives by molecular field analysis
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Issued Date
2008
Resource Type
File Type
application/pdf
ISSN
14220067
Other identifier(s)
2-s2.0-41649088617
Rights Holder(s)
Scopus
Bibliographic Citation
International Journal of Molecular Sciences. Vol 9, No.3 (2008), p.235-246
Suggested Citation
Samee W., Nunthanavanit P., Ungwitayatorn J. 3D-QSAR investigation of synthetic antioxidant chromone derivatives by molecular field analysis. International Journal of Molecular Sciences. Vol 9, No.3 (2008), p.235-246. doi:10.3390/ijms9030235 Retrieved from: https://hdl.handle.net/20.500.14740/4116
Author(s)
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 (r 2 pred = 0.924). The analyzed MFA model demonstrated a good fit, having r 2 value of 0.868 and cross-validated coefficient r 2 cv value of 0.771. © 2008 by MDPI.