QSAR and Molecular Stereoelectronic Properties of Phloroglucinol Derivatives as Potential Anti-tumor Agents

机译：间苯三酚衍生物作为潜在抗肿瘤药的QSAR和分子立体电子性质

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The quantitative structure-activity relationship (QSAR) was performed on the phloroglucinol derivatives, a kind of anti-tumor agents, to predict their biological activities through their molecular features and properties. Using genetic algorithm (GA) as the statistical method, a robust model with R2=0.9504, q2=0.9096, was achieved, which could explain more than 90% of the variance of data. Molecular orbital (MO) theoretical calculations under quantum chemical semi-empirical approach AM1 were carried out to investigate the stereoelectronic properties of the phloroglucinol derivatives. The results show that the carbonyl is an essential structure for the phloroglucinol derivatives to show their activities. Carbonylic oxygens could be considered as potential binding sites for the target molecules. The charge transfer is not likely to happen during the interaction between the phloroglucinol derivatives and the target molecules.

机译：对间苯三酚衍生物（一种抗肿瘤剂）进行了定量构效关系（QSAR），以通过其分子特征和特性预测其生物活性。使用遗传算法（GA）作为统计方法，获得了R2 = 0.9504，q2 = 0.9096的鲁棒模型，该模型可以解释90％以上的数据方差。在量子化学半经验方法AM1下进行了分子轨道（MO）理论计算，以研究间苯三酚衍生物的立体电子性质。结果表明，羰基是间苯三酚衍生物显示其活性的必要结构。碳氧可以被认为是靶分子的潜在结合位点。间苯三酚衍生物与靶分子之间的相互作用期间不太可能发生电荷转移。

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《The 2nd International Conference on Bioinformatics and Biomedical Engineering(iCBBE 2008)(第二届生物信息与生物医学工程国际会议）论文集》|2008年|1-4|共4页
会议地点 Shanghai(CN)
作者
Chengwei Ma; Chunli Yan; Hu Teng; Zhilong Xiu;
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Department of Bioscience & Biotechnology Dalian University of Technology Dalian 11602 P R China;

Department of Bioscience & Biotechnology Dalian University of Technology Dalian 11602 P R China;

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QSAR; stereoelectronic properties; phloroglucinol derivatives; anti-tumor;

机译：QSAR；立体电子性质；间苯三酚衍生物;抗肿瘤;

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QSAR and Molecular Stereoelectronic Properties of Phloroglucinol Derivatives as Potential Anti-tumor Agents

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