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首页> 外文期刊>International Journal of Molecular Sciences >3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis
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3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis

机译:通过分子场分析研究合成抗氧化剂色酮衍生物的3D-QSAR

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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 (r2pred = 0.924). The analyzed MFA model demonstrated a good fit, having r2 value of 0.868 and cross-validated coefficient r2cv value of 0.771.
机译:评价了一系列7-羟基,8-羟基和7,8-二羟基合成色酮衍生物的DPPH自由基清除活性。使用分子场分析(MFA)对30种合成色酮衍生物的训练集进行了三维定量结构-活性关系(3D-QSAR)研究。研究了有利的抗氧化剂活性的替代要求,并推导了可用于新型抗氧化剂设计的预测模型。使用遗传偏最小二乘法(G / PLS)方法进行回归分析。生成了具有高度预测性和统计学意义的模型。使用5种化合物的测试集(r 2 pred = 0.924)评估开发模型的预测能力。分析的MFA模型显示出良好的拟合度,r 2 值为0.868,交叉验证系数r 2 cv 值为0.771。

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