CAJ | 학술논문

利用β-环糊精(β-CD)及其衍生物控制二甲四氯农药分子的释放是目前研究的热点.本文使用一种最近发展的分子动力学/量子力学/连续介质溶剂模型(MD/QM/CSM)方法计算β-CD及其甲基、羟丙基衍生物对二甲四氯(MPCA)农药分子的包合机理.揭示了溶剂效应在决定对这3种CD相对包合能力时发挥了主导作用,而真空包合自由能顺序与溶剂中的正好相反.算得的3个体系包合能力强弱排序为:DM-β-CD>HP-β-CD>β-CD,与实验测量结果一致,且线性相关度达到R=0.99.结果表明:MD/QM/CSM方法对于计算不同主体的超分子复合物体系的相对稳定性是可靠的.
이용β-배호정(β-CD)급기연생물공제이갑사록농약분자적석방시목전연구적열점.본문사용일충최근발전적분자동역학/양자역학/련속개질용제모형(MD/QM/CSM)방법계산β-CD급기갑기、간병기연생물대이갑사록(MPCA)농약분자적포합궤리.게시료용제효응재결정대저3충CD상대포합능력시발휘료주도작용,이진공포합자유능순서여용제중적정호상반.산득적3개체계포합능력강약배서위:DM-β-CD>HP-β-CD>β-CD,여실험측량결과일치,차선성상관도체도R=0.99.결과표명:MD/QM/CSM방법대우계산불동주체적초분자복합물체계적상대은정성시가고적.
Microencapsulation is an effective technology to reduce the environmental losses of pesticides during their use. This paper reports the complexation mechanism of chlorophenoxy herbicide MCPA with nativeβ-cyclodextrin (CD) and its methyl and hydroxypropyl derivatives by a molecular dynamics/quantum mechanics/continuum solvent model (MD/QM/CSM) approach developed recently. The results reveal that the solvation effect plays a dominant role in determining the relative stabilities of the three CD/MPCA inclusion complexes. However,the results in vacuum environment are opposite to those in solvent media. The calculated relative binding affinities of the three systems in aqueous solution decrease in the order:DM-β-CD>HP-β-CD>β-CD,which agrees with the experimental results,with a correlation coefficientR=0.99. This demonstrates that the MD/QM/CSM method is able to determine the relative stability of host-guest systems with different host molecule.