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首页> 外文期刊>Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents >Stepwise MLR and PCR QSAR study of the pharmaceutical activities of antimalarial 3-hydroxypyridinone agents using B3LYP/6-311++G** descriptors
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Stepwise MLR and PCR QSAR study of the pharmaceutical activities of antimalarial 3-hydroxypyridinone agents using B3LYP/6-311++G** descriptors

机译：使用B3LYP / 6-311 ++ G **描述子对抗疟疾3-羟基吡啶酮类药物的药物活性进行逐步MLR和PCR QSAR研究

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摘要

The quantitative relationship between molecular properties and pharmaceutical activities of 19 antimalarial 3-hydroxypyridinones is studied using B3LYP/ 6-311++G** structural, electronic, and thermochemical characteristics. In this QSAR study, stepwise-multilinear regression (MLR) and principle component regression (PCR) are utilized based on volume, HOMO, nCrH_2, and nHDon descriptors selected from a number of descriptor sets calculated and examined. The MLR coefficients are evaluated by cross-validation and external test sets methods. Regression coefficients of R~2 = 0.882 and R~2 = 0.874 are obtained, respectively, for the MLR and PCR predicted pIC_(50) values as referenced to their experimental values. Results of PCR predict the same trend for the predicted IC_(50) approving validity of the MLR results. Based on the present MLR and PCR analyses, pIC_(50) value is calculated for six candidate antimalarial drugs designed in this work, two of which are found to have promising antimalarial activity as high as that of the two best already synthesized and examined drugs.
机译：利用B3LYP / 6-311 ++ G **的结构，电子和热化学特性研究了19种抗疟疾3-羟基吡啶酮的分子性质与药物活性之间的定量关系。在此QSAR研究中，基于体积，HOMO，nCrH_2和nHDon描述符使用了逐步多线性回归（MLR）和主成分回归（PCR），这些描述符是从计算和检查的多个描述符集中选择的。通过交叉验证和外部测试集方法评估MLR系数。对于MLR和PCR预测的pIC_（50）预测值，分别获得R〜2 = 0.882和R〜2 = 0.874的回归系数，作为其实验值。对于MLR结果的预测IC_（50）批准有效性，PCR结果预测了相同趋势。根据目前的MLR和PCR分析，可计算出这项工作中设计的六种候选抗疟药的pIC_（50）值，发现其中两种具有与两种最佳合成和检测药物一样有希望的抗疟活性。

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