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

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...

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Detalles Bibliográficos
Autores principales: Samee, Weerasak, Nunthanavanit, Patcharawee, Ungwitayatorn, Jiraporn
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2008
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2635682/
https://www.ncbi.nlm.nih.gov/pubmed/19325746
Descripción
Sumario: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.