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Title: | Interactions between glycyl-L-phenylalanine and β-cyclodextrin from diffusion, spectroscopic and computational studies | Authors: | Ramos, M. L. Dias, D. C. Justino, L. L. G. Verissimo, L. M. P. Valente, A. J. M. Esteso, M. A. Ribeiro, A. C. F. Leaist, D. G. Pina, J. Cabral, A. M. T. D. P. V. Rodrigo, M. M. |
Keywords: | β-Cyclodextrin; Glycyl-L-phenylalanine; Dipeptide; Host-guest interaction; Binding constant | Issue Date: | 1-Oct-2020 | Publisher: | Elsevier | Project: | info:eu-repo/grantAgreement/FCT/UID/QUI/UI0313/2020 info:eu-repo/grantAgreement/REEQ/481/QUI/2006 info:eu-repo/grantAgreement/RECI/QEQ-QFI/0168/2012 info:eu-repo/grantAgreement/CENTRO-07-CT62-FEDER-002012 UIDB/00313/2020 |
Serial title, monograph or event: | Journal of Molecular Liquids | Volume: | 315 | Abstract: | 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. | URI: | https://hdl.handle.net/10316/91173 | ISSN: | 01677322 | DOI: | 10.1016/j.molliq.2020.113704 | Rights: | embargoedAccess |
Appears in Collections: | I&D CQC - Artigos em Revistas Internacionais |
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