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目的研究不同的羟丙基取代模式对环糊精包合苯基丙烯酸类结构的影响。方法分别以β-环糊精和6位4取代的羟丙基-β-环糊精结构为受体,以各种不同羟基或甲氧基取代的苯基丙烯酸类结构为配体,在OPLAS2005分子力场下经过优化后,以对接方法研究包合作用。结果β-环糊精结构中羟丙基分别在R1R2R3R4、R1R2R3R5、R1R2R4R5位取代时,有利于包合物的形成;羟丙基在R1R2R4R6位取代时,不利于包合物的形成。苯基丙烯酸结构中苯环上取代基数目越多、取代基分子越大,越不利于包合物的形成。结论羟丙基-β-环糊精羟丙基的取代位置和苯基丙烯酸母核结构上羟基取代位置的不同可以明显影响包合的形成和包合的方式。
Objective To study the effect of different hydroxypropyl substitution modes on the inclusion of cyclodextrin inclusion phenyl acrylates. Methods The β-cyclodextrin and 6-position 4-substituted hydroxypropyl-β-cyclodextrin structures were used as acceptors, and various hydroxy or methoxy substituted phenylacrylic structures were used as ligands in OPLAS2005. After being optimized under the molecular force field, the docking method was used to study the package interaction. Results Hydroxypropyl substituted in R1R2R3R4, R1R2R3R5 and R1R2R4R5 in β-cyclodextrin structure favored the formation of clathrates. When hydroxypropyl was substituted in R1R2R4R6, it was not conducive to the formation of clathrates. The greater the number of substituents on the phenyl ring in the phenyl acrylate structure and the larger the substituent molecule, the more unfavorable the inclusion complex formation. Conclusion The substitution position of hydroxypropyl-β-cyclodextrin hydroxypropyl and the position of hydroxyl substitution on the nucleus structure of phenylacrylic acid can significantly affect the formation and inclusion of inclusion.