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Interactions between glycyl-L-phenylalanine and β-cyclodextrin from diffusion, spectroscopic and computational studies
Journal of Molecular Liquids ( IF 6 ) Pub Date : 2020-06-29 , DOI: 10.1016/j.molliq.2020.113704
M.L. Ramos , D.C. Dias , L.L.G. Justino , L.M.P. Verissimo , A.J.M. Valente , M.A. Esteso , A.C.F. Ribeiro , D.G. Leaist , J. Pina , A.M.T.D.P.V. Cabral , M.M. Rodrigo

The transport and association of the dipeptide glycyl-L-phenylalanine (Gly-L-Phen) in solutions containing cyclodextrins are of prime importance given its relevance in different areas, from biochemistry to wastewater treatment. We have investigated the interaction between aqueous Gly-L-Phen and β-cyclodextrin (β-CD) by NMR, DFT calculations in parallel with UV/visible absorption, luminescence spectral measurements and diffusion experiments. Ternary mutual diffusion coefficients of aqueous {Gly-L-Phen + β-CD} solutions have been measured by using the Taylor dispersion technique. The results show that the association of Gly-L-Phen and β-CD has a significant effect on the diffusion coefficients, consistent with an association constant of about 50 to 100, assuming a 1:1 (Gly-L-Phen):(β-CD) stoichiometry. This stoichiometry has been assessed by the continuous variation (Job's plot) method and the association constant was determined by using the Hildebrand-Benesi equation modified for NMR applications. The association constant was estimated to be equal to 40. This association constant is in close agreement with that obtained by fluorescence measurements (K = 43). Additionally, from NMR, detailed structural information on the complex has been obtained. This has been complemented by DFT and TD-DFT studies.



中文翻译:

扩散,光谱和计算研究中的甘氨酰-L-苯丙氨酸与β-环糊精之间的相互作用

二肽甘L的转运和缔合鉴于在从生物化学到废水处理等不同领域的重要性,含环糊精的溶液中的苯丙氨酸(Gly-L-Phen)至关重要。我们已经通过NMR,DFT计算与紫外/可见吸收,荧光光谱测量和扩散实验并行研究了Gly-L-苯酚和β-环糊精(β-CD)之间的相互作用。{Gly-L-Phen +β-CD}水溶液的三元互扩散系数已通过使用泰勒分散技术进行了测量。结果表明,假设1:1(Gly-L-Phen):( Gly-L-Phen),Gly-L-Phen和β-CD的缔合对扩散系数有显着影响,与约50至100的缔合常数一致。 β-CD)化学计量。通过连续变化评估了这种化学计量(Job' s图)方法,并使用针对NMR应用修改的Hildebrand-Benesi方程确定缔合常数。缔合常数估计等于40。该缔合常数与通过荧光测量获得的缔合常数(K  = 43)。另外,通过NMR,已经获得了关于配合物的详细结构信息。DFT和TD-DFT研究对此进行了补充。

更新日期:2020-07-09
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