苯甲醛类、苯甲酸类和苯甲醛缩氨基硫脲类昆虫酚氧化酶抑制剂的2D-QSAR研究

2D-QSAR Studies of Benzaldehyde,Benzoic Acid,Benzaldehyde

摘要: 采用Hansch-Fujita的定量构效关系方法,以电性参数(Hammett σ)、疏水性参数(clogP)、立体效应参数(MR)、氢键受体和供体等物理化学参数作为变量,对苯甲醛衍生物、苯甲酸衍生物和苯甲醛缩氨基硫脲衍生物进行了构效关系研究。结果表明,苯甲酸衍生物和苯甲醛缩氨基硫脲衍生物的结构与活性的关系非常相似。在此三类化合物中,氢键受体、立体效应(MR)参数和疏水效应(clogP)参数是影响化合物抑制活性的最主要因子。

Abstract: The quantitative relationship between the structure of benzaldehyde derivatives,benzoic acid derivatives,benzaldehyde thiosemicarbazone derivatives,and their inhibitory activities against phenoloxidase (PO) from Pieris rapae larvae were analyzed using Hansch-Fujita approach. The chemical descriptors,including electronic (Hammett σ),hydrophobic (clogP),steric (MR) parameters,hydrogen bond acceptor and donor,were employed. The two-dimensional quantitative structure-activity relationship (2D-QSAR) results revealed that the structure-activity relationships of benzoic acid derivatives were similar with that of benzaldehyde thiosemicarbazone derivatives. The hydrogen bond acceptor,steric (MR) and hydrophobic (clogP) parameters were the significant factors on determining activity of the three sets of compounds.