CAJ | 학술논문

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.
채용Hansch-Fujita적정량구효관계방법,이전성삼수(Hammett σ)、소수성삼수(clogP)、입체효응삼수(MR)、경건수체화공체등물이화학삼수작위변량,대분갑철연생물、분갑산연생물화분갑철축안기류뇨연생물진행료구효관계연구.결과표명,분갑산연생물화분갑철축안기류뇨연생물적결구여활성적관계비상상사.재차삼류화합물중,경건수체、입체효응(MR)삼수화소수효응(clogP)삼수시영향화합물억제활성적최주요인자.
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.