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目的采用药物-酶相互作用谱研究β-环糊精(β-cyclodextrin,β-CD)与木犀草素(luteolin,Lut)药物超分子包合作用并比较分析其与经典方法的异同。方法采用光谱实验测定Lut/β-CD-Lut包合物与溶菌酶(lysozyme,LZM)的相互作用,利用Gaussian量化方法计算β-环糊精与Lut的稳定包合构型,计算各构型的总能量。运用分子模建方法探索木犀草素/包合物与溶菌酶相互作用过程中超分子包合物的稳定构型并比较分析其差异性。结果相互作用谱法既能更灵敏地表征包合物的包合性能,又能有效展现LZM输送包合物的机制,分子模拟结果与量化计算结果基本一致,均获得了包合物的最稳定构型。结论相关结果可为研究木犀草素-β-环糊精包合物的药理作用提供实验结果,可为包合物超分子体系的研究方法提供参考。
Objective To investigate the supramolecular inclusion of β-cyclodextrin (β-CD) and luteolin (Lut) by drug-enzyme interaction spectroscopy and compare their similarities and differences with classical methods. Methods The interaction between Lut / β-CD-Lut inclusion complex and lysozyme (LZM) was determined by spectrophotometry. The stable inclusion complex of β-cyclodextrin and Lut was calculated by Gaussian quantification method. The total energy. The molecular modeling method was used to explore the stable configuration of supramolecular inclusion complex during the interaction between luteolin and inclusion complex and lysozyme and their differences were analyzed. Results The interaction spectrum method can not only characterize the inclusion properties of the inclusion complex more sensitively, but also effectively display the mechanism of LZM transport inclusion complex. The molecular simulation results and the quantitative calculation results are basically the same, and the most stable inclusion complex was obtained structure. Conclusion The results can provide experimental results for studying the pharmacological effects of inclusion complexes of luteolin-β-cyclodextrin, and provide a reference for the research methods of inclusion complexes supramolecular system.