3D-QSAR investigation of synthetic antioxidant chromone derivatives by molecular field analysis

作者：Samee Weerasak^*; Nunthanavanit Patcharawee; Ungwitayatorn Jira****

来源：International Journal of Molecular Sciences, 2008, 9(3): 235-246.

DOI：10.3390/ijms9030235

• 3D-QSAR
• chromone
• molecular field analysis (MFA)
• antioxidants
• genetic partial least squares (G/PLS) method

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(pred)(2) = 0.924). The analyzed MFA model demonstrated a good fit, having r(2) value of 0.868 and cross-validated coefficient r(cv)(2) value of 0.771.

• 出版日期2008-3