| 倍半萜类抗癌抑制剂的定量构效关系研究 |
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| 引用本文： | 刘庆朝,马寨璞,安秋丹.倍半萜类抗癌抑制剂的定量构效关系研究[J].安徽农业科学,2013,41(6):2365-2369. |
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| 作者姓名： | 刘庆朝 马寨璞 安秋丹 |
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| 作者单位： | 河北大学生命科学学院,河北保定,071002;河北大学生命科学学院,河北保定,071002;河北大学生命科学学院,河北保定,071002 |
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| 摘 要： | 对具有抑制人早幼粒白血病细胞(HL-60)活性的倍半萜类化合物进行二维定量构效关系研究,利用遗传算法建立2D-QSAR模型,得到10个具有较好预测能力的QSAR模型。分析模型得出:脂水分配系数(ALogP)、分子量(Molecular_Weight)与化合物活性呈正相关,偶极距x分量(Dipole_X)、分子表面积(Molecular_SurfaceArea)与化合物活性呈负相关;倍半萜2D-QSAR模型中独特的2个分子参数分别是VSA_AlogP2]和VSA_AlogP10];VSA_AlogP2]参数与化合物抗癌活性呈正相关,在此区域内增加羟基等影响分子脂水分配系数的官能团能增加化合物的抗癌活性,VSA_AlogP10]参数与化合物活性呈负相关,此区域内减少羟基等影响分子酯水分配系数的官能团会增加化合物的抗癌活性。该组模型将为新型抗癌类药剂的筛选以及新型抗癌类药物设计提供指导。
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| 关 键 词： | 倍半萜 2D-QSAR 遗传算法 分子参数 |
Research on Quantitative Structure-Activity Relationship of Sesquiterpene Anticancer Inhibitors |
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| Institution: | LIU Qing-zhao et al(College of Life Science,Hebei University,Baoding,Hebei 071002) |
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| Abstract: | The compounds of sesquiterpenes which inhibit the human promyelocytic leukemia cells（HL-60） were studied,genetic algorithm was used to study two-dimensional quantitative structure-activity relationship and build10 QSAR model which have good predictive ability.The results from analytical models are： ALogP and Molecular-Weight are passively correlated with compounds activity,while Dipole_X,Molecular Surface_Area are negatively correlated.The unique molecular parameters for building 2D-QSAR model are VSA_AlogP2] and VSA_AlogP.VSA_AlogP2] parameters and compounds anticancer activity was positively correlated.Increaseing the functional group such as a hydroxy that affect the molecular lipid-water distribution coefficient can improve the anticancer activity of the compound in this region.VSA_AlogP parameters and compounds anticancer activity was negatively correlated.Reducing the functional group such as a hydroxy that affect the molecular lipid-water distribution coefficient can increase the anticancer activity of the compound in this region.The group model will provide guidance for novel anticancer drug screening as well as novel anticancer drug design. |
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| Keywords: | Sesquiterpene 2D-QSAR Genetic algorithms Molecular parameters |
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