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

International Journal of Molecular Sciences

Weerasak Samee¹  Patcharawee Nunthanavanit¹ 

[1] Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Srinakharinwirot University, Nakhon Nayok, 26120, Thailand; E-mail:

关键词: 3D-QSAR;    Chromone;    Molecular field analysis (MFA);    Antioxidants;    Genetic partial least squares (G/PLS) method;   

DOI  :  10.3390/ijms9030235

来源: mdpi

【 摘 要 】

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 (r²_pred = 0.924). The analyzed MFA model demonstrated a good fit, having r² value of 0.868 and cross-validated coefficient r²_cv value of 0.771.

【 授权许可】

CC BY   
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