CAJ | 학술논문

研究了一系列结构新颖的具有除草活性的大环内酯衍生物的定量构效关系(QSAR).构建的比较分子力场分析(CoMFA)、比较分子近似指数分析(CoMSIA)和全息定量构效关系(HQSAR)分子模型的交叉验证系数r_(cv)~2均大于0.5,非交叉验证系数r~2都超过0.8,表明获取的QSAR模型具有可信的预测能力.对CoMFA、CoMSIA模型的三维(3D)等势图分析,发现除了立体场和静电场外,疏水场和氢键受体场也是影响大环内酯类化合物除草活性的重要因素.构建的HQSAR模型的原子贡献图提示的结构改造信息与三维QSAR的结果基本一致.利用CoMFA、CoMSIA模型提供的信息,对目前已合成的活性最高化合物Bl-3进行分子结构改造,预测结果发现部分化合物可能具有更好的除草活性.
연구료일계렬결구신영적구유제초활성적대배내지연생물적정량구효관계(QSAR).구건적비교분자력장분석(CoMFA)、비교분자근사지수분석(CoMSIA)화전식정량구효관계(HQSAR)분자모형적교차험증계수r_(cv)~2균대우0.5,비교차험증계수r~2도초과0.8,표명획취적QSAR모형구유가신적예측능력.대CoMFA、CoMSIA모형적삼유(3D)등세도분석,발현제료입체장화정전장외,소수장화경건수체장야시영향대배내지류화합물제초활성적중요인소.구건적HQSAR모형적원자공헌도제시적결구개조신식여삼유QSAR적결과기본일치.이용CoMFA、CoMSIA모형제공적신식,대목전이합성적활성최고화합물Bl-3진행분자결구개조,예측결과발현부분화합물가능구유경호적제초활성.
We studied the quantitative structure-activity relationships(QSAR) of macrolactone derivatives.Statistical results from the established comparative molecular field analysis (CoMFA),the comparative molecular similarity indices analysis (CoMSIA),and the hologram quantitative structure-activity relationship(HQSAR) models showed believable predictability based on the cross-validated value(r_(cv)~2>0.5) and the non cross-validated value(r~2>0.8).A contour maps analysis of the CoMFA and CoMSIA models showed that the hydrophobic and hydrogen-bond acceptor fields are important factors that affect the herbicidal activity of macrolactone compounds except for the steric and electrostatic fields.The structural modification information from the different atom contributions in the HQSAR model is in agreement with those ofthe 3D-QSAR models.According to the results from the CoMFA and CoMSIA models,the structure of compound Bl-3 with the best herbicidal activity was modified and some designed compounds were predicted to have higher activity.