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首页> 外文期刊>American Journal of Analytical Chemistry >Quantitative Structure-Activity Relationship Study of Some Antipsychotics by Multiple Linear Regressions
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Quantitative Structure-Activity Relationship Study of Some Antipsychotics by Multiple Linear Regressions

机译：多种线性回归分析某些抗精神病药物的定量构效关系

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The retention behavior and lipophilicity parameters of some antiphychotics were determined using reversed-phase thin layer chromatography. Quantitative structure-activity relationships studies have been performed to correlate the molecular characteristics of observed compounds with their retention as well as with their chromatographically determinated lipophilicity parameters. The effect of different organic modifiers (acetone, tetrahydrofuran, and methanol) has been studied. The retention of investigated compounds decreases linearly with increasing concentration of organic modifier. The chemical structures of the antipsychotics have been characterized by molecular descriptors which are calculated from the structure and related to chromatographically determinated lipophilicity parameters by multiple linear regression analysis. This approach gives us the possibility to gain insight into factors responsible for the retention as well as lipophilicity of the investigated set of the compounds. The most prominent factors affecting lipophilicity of the investigated substances are Solubility, Energy of the highest occupied molecular orbital, and Energy of the lowest unoccupied molecular orbital. The obtained models were used for interpretation of the lipophilicity of the investigated compounds. The prediction results are in good agreement with the experimental value. This study provides good information about pharmacologically important physico-chemical parameters of observed antipsychotics relevant to variations in molecular lipophilicity and chromatographic behavior. Established QSAR models could be helpful in design of novel multitarget antipsychotic compounds.
机译：使用反相薄层色谱法测定了某些抗植物药的保留行为和亲脂性参数。已经进行了定量的构效关系研究，以使观察到的化合物的分子特性与其保留以及色谱测定的亲脂性参数相关联。已经研究了不同有机改性剂（丙酮，四氢呋喃和甲醇）的作用。随着有机改性剂浓度的增加，所研究化合物的保留率线性降低。抗精神病药的化学结构已通过分子描述符进行了表征，这些分子描述符是通过结构进行计算的，并通过多重线性回归分析与色谱确定的亲脂性参数相关。这种方法使我们有可能深入了解造成化合物保留和亲脂性的因素。影响所研究物质亲脂性的最显着因素是溶解度，分子占据最高轨道的能量和分子未被占据最低的能量。获得的模型用于解释所研究化合物的亲脂性。预测结果与实验值吻合良好。这项研究提供了有关观察到的抗精神病药物与分子亲脂性和色谱行为变化有关的重要药理参数的良好信息。建立的QSAR模型可能有助于设计新型多靶点抗精神病化合物。

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