2种环糊精与三氯苯酚相互作用的理论研究  

Theoretical studies on the interaction of two cyclodextrins and trichlorophenol

作　　者：曹艳妮 杨朝晖[1,2] 唐余玲[1,2] 周建飞[1,2,3] 石碧 CAO Yan-ni;YANG Zhao-hui;TANG Yu-ling;ZHOU Jian-fei;SHI Bi(National Engineering Laboratory for Clean Technology of Leather Manufacture,Sichuan University,Chengdu 610065,China;School of Light Industry Science and Engineering,Sichuan University,Chengdu 610065,China;Wenzhou Research Institute of Footwear and Leather Industry,Wenzhou 325000,China)

机构地区：[1]制革清洁技术国家工程实验室(四川大学),四川成都610065 [2]四川大学轻工科学与工程学院,四川成都610065 [3]温州鞋革产业研究院,浙江温州325000

出　　处：《化学研究与应用》2024年第7期1472-1479,共8页Chemical Research and Application

基　　金：国家自然科学基金项目(22208226)资助。

摘　　要：通过相溶解度的实验和Autodock分子模拟对接技术探究了β-环糊精(β-CD)和羟丙基-环糊精(HP-β-CD)对2,4,5-三氯苯酚(TCP)的识别与增溶效果,结果发现TCP与β-CD和HP-β-CD均可形成分子量为1:1的包合物,且HP-β-CD/TCP包合物稳定性更好,最佳结合能为-5.20 kcal·mol^(-1)。利用溶液法制备了TCP与β-CD和HP-β-CD不同物质的量之比的包合物,当主客体物质的量之比为1:1时,两种环糊精包载率最高,分别为17.39%和16.26%。结合β-CD/TCP和HP-β-CD/TCP包合物的表征结果发现,TCP与β-CD和HP-β-CD不是简单的物理混合,而是TCP通过范德华力和疏水作用进入到β-CD和HP-β-CD空腔中形成稳定的包合物。The identification and solubilization effects of 2,4,5-trichlorophenol(TCP)onβ-cyclodextrin(β-CD)and hydroxypropyl cyclodextrin(HP-β-CD)were investigated by phase solubility experiment and Autodock molecular simulation docking technique.The results showed that TCP,βB-CD and HP-β-CD could form inclusion complexes with molecular weight of 1:1,and the stability of HP-β-CD/TCP inclusion complexes was better,and the optimal binding energy was-5.20 kcal·mol^(-1)The clathrates of TCP,β-CD and HP-β-CD were prepared by solution method.When the ratio of host and guest substances was 1:1,the inclusion rates of the two cyclodextrins were the highest,17.39%and 16.26%,respectively.Combining the characterization ofβ-CD/TCP and HP-β-CD/TCP clathrates,it was found that TCP was not simply physically mixed withβ-CD and HP-β-CD,but TCP entered into theβ-CD and HP-β-CD cavities to form stable clathrates through van der Waals force and hydrophobic action.

关 键 词：环糊精 2 4 5-三氯苯酚 包合物 相互作用 

分 类 号：O636.12[理学—高分子化学]