The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies

Detalhes bibliográficos
Autor(a) principal: Pérez-Sánchez, Germán
Data de Publicação: 2020
Outros Autores: Santos, Yoselyn S., Ferreira, Olga, Coutinho, João A. P., Gomes, José R. B., Pinho, Simão P.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10773/33232
Resumo: The specific interactions of ions with biomolecules in aqueous solutions play a very important role in the life sciences and biotechnology. This work aims to study the effect of NaCl, KCl, NH4Cl, CaCl2 or MgCl2 on the solubility of two glycine derivatives, glycylglycine (a.k.a. diglycine) and N-acetylglycine, and to understand the nature of the interactions present on these systems. Experimentally, upon increasing the concentration of the salts, the solubility of N-acetylglycine decreased while the solubility of diglycine increased, with divalent cations inducing a greater salting-in on the solubility of diglycine than monovalent cations. For diglycine, the results from molecular dynamics simulations correlate well with the salting-in effect with interactions involving the cation and the carboxylate group, while for neutral N-acetylglycine the interactions between the chloride anion and the hydrogen atom of the carboxylic acid group, and between the carbonyl group of the peptide bond and the cation, can be exploited to describe the generalized salting-out effect.
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spelling The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studiesSalt effectsSolubilityGlycine derivativesExperimentalMolecular dynamicsThe specific interactions of ions with biomolecules in aqueous solutions play a very important role in the life sciences and biotechnology. This work aims to study the effect of NaCl, KCl, NH4Cl, CaCl2 or MgCl2 on the solubility of two glycine derivatives, glycylglycine (a.k.a. diglycine) and N-acetylglycine, and to understand the nature of the interactions present on these systems. Experimentally, upon increasing the concentration of the salts, the solubility of N-acetylglycine decreased while the solubility of diglycine increased, with divalent cations inducing a greater salting-in on the solubility of diglycine than monovalent cations. For diglycine, the results from molecular dynamics simulations correlate well with the salting-in effect with interactions involving the cation and the carboxylate group, while for neutral N-acetylglycine the interactions between the chloride anion and the hydrogen atom of the carboxylic acid group, and between the carbonyl group of the peptide bond and the cation, can be exploited to describe the generalized salting-out effect.Elservier2022-07-15T00:00:00Z2020-07-15T00:00:00Z2020-07-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfapplication/pdfhttp://hdl.handle.net/10773/33232eng0167-732210.1016/j.molliq.2020.113044Pérez-Sánchez, GermánSantos, Yoselyn S.Ferreira, OlgaCoutinho, João A. P.Gomes, José R. B.Pinho, Simão P.info:eu-repo/semantics/embargoedAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-22T12:03:44Zoai:ria.ua.pt:10773/33232Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:04:37.362180Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies
title The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies
spellingShingle The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies
Pérez-Sánchez, Germán
Salt effects
Solubility
Glycine derivatives
Experimental
Molecular dynamics
title_short The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies
title_full The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies
title_fullStr The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies
title_full_unstemmed The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies
title_sort The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: experimental and molecular dynamics studies
author Pérez-Sánchez, Germán
author_facet Pérez-Sánchez, Germán
Santos, Yoselyn S.
Ferreira, Olga
Coutinho, João A. P.
Gomes, José R. B.
Pinho, Simão P.
author_role author
author2 Santos, Yoselyn S.
Ferreira, Olga
Coutinho, João A. P.
Gomes, José R. B.
Pinho, Simão P.
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Pérez-Sánchez, Germán
Santos, Yoselyn S.
Ferreira, Olga
Coutinho, João A. P.
Gomes, José R. B.
Pinho, Simão P.
dc.subject.por.fl_str_mv Salt effects
Solubility
Glycine derivatives
Experimental
Molecular dynamics
topic Salt effects
Solubility
Glycine derivatives
Experimental
Molecular dynamics
description The specific interactions of ions with biomolecules in aqueous solutions play a very important role in the life sciences and biotechnology. This work aims to study the effect of NaCl, KCl, NH4Cl, CaCl2 or MgCl2 on the solubility of two glycine derivatives, glycylglycine (a.k.a. diglycine) and N-acetylglycine, and to understand the nature of the interactions present on these systems. Experimentally, upon increasing the concentration of the salts, the solubility of N-acetylglycine decreased while the solubility of diglycine increased, with divalent cations inducing a greater salting-in on the solubility of diglycine than monovalent cations. For diglycine, the results from molecular dynamics simulations correlate well with the salting-in effect with interactions involving the cation and the carboxylate group, while for neutral N-acetylglycine the interactions between the chloride anion and the hydrogen atom of the carboxylic acid group, and between the carbonyl group of the peptide bond and the cation, can be exploited to describe the generalized salting-out effect.
publishDate 2020
dc.date.none.fl_str_mv 2020-07-15T00:00:00Z
2020-07-15
2022-07-15T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10773/33232
url http://hdl.handle.net/10773/33232
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0167-7322
10.1016/j.molliq.2020.113044
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dc.publisher.none.fl_str_mv Elservier
publisher.none.fl_str_mv Elservier
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