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: 2018
Outros Autores: Santos, Yoselyn Maria da Silva dos, Ferreira, Olga, Coutinho, João A.P., Gomes, José R.B., Pinho, Simão
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10198/20870
Resumo: The specific interactions of ionswith biomolecules in aqueous solutions play a very important role in the life sciences and biotechnology. Thiswork aims to study the effect ofNaCl, KCl,NH4Cl, CaCl2 orMgCl2 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 thanmonovalent cations. For diglycine, the results frommolecular dynamics simulations correlate well with the salting-in effectwith 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 studiesExperimentalGlycine derivativesMolecular dynamicsSalt effectsSolubilityThe specific interactions of ionswith biomolecules in aqueous solutions play a very important role in the life sciences and biotechnology. Thiswork aims to study the effect ofNaCl, KCl,NH4Cl, CaCl2 orMgCl2 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 thanmonovalent cations. For diglycine, the results frommolecular dynamics simulations correlate well with the salting-in effectwith 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.We acknowledge the support of the project “AIProcMat@N2020 - Advanced Industrial Processes andMaterials for a Sustainable Northern Region of Portugal 2020”, with the reference NORTE-01-0145-FEDER- 000006, supported by Norte Portugal Regional Operational Programme (NORTE 2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF); Associate Laboratory LSRE-LCM - UID/EQU/50020/2019 - funded by national funds through FCT/MCTES (PIDDAC), and CIMO-Mountain Research Center, UIDB/00690/2020. This work received also funds from the Fundação para a Ciência e a Tecnologia (FCT) through project CICECO (POCI-01-0145-FEDER-007679 and UID/CTM/50011/2020), and Programa Investigador FCT, financed by national funds through the FCT/MEC and co-financed by FEDER under the PT2020 Partnership Agreement.Biblioteca Digital do IPBPérez-Sánchez, GermánSantos, Yoselyn Maria da Silva dosFerreira, OlgaCoutinho, João A.P.Gomes, José R.B.Pinho, Simão2018-01-19T10:00:00Z20202020-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10198/20870engPérez-Sánchez, Germán; Santos, Yoselyn S.; Ferreira, Olga; Coutinho, João A.P.; Gomes, José R.B.; Pinho, Simão P. (2020). The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studies. Journal of Molecular Liquids. ISSN 0167-7322. 310, p. 1-80167-732210.1016/j.molliq.2020.113044info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-11-21T10:49:56Zoai:bibliotecadigital.ipb.pt:10198/20870Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T23:13:31.681309Repositório 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
Experimental
Glycine derivatives
Molecular dynamics
Salt effects
Solubility
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 Maria da Silva dos
Ferreira, Olga
Coutinho, João A.P.
Gomes, José R.B.
Pinho, Simão
author_role author
author2 Santos, Yoselyn Maria da Silva dos
Ferreira, Olga
Coutinho, João A.P.
Gomes, José R.B.
Pinho, Simão
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Biblioteca Digital do IPB
dc.contributor.author.fl_str_mv Pérez-Sánchez, Germán
Santos, Yoselyn Maria da Silva dos
Ferreira, Olga
Coutinho, João A.P.
Gomes, José R.B.
Pinho, Simão
dc.subject.por.fl_str_mv Experimental
Glycine derivatives
Molecular dynamics
Salt effects
Solubility
topic Experimental
Glycine derivatives
Molecular dynamics
Salt effects
Solubility
description The specific interactions of ionswith biomolecules in aqueous solutions play a very important role in the life sciences and biotechnology. Thiswork aims to study the effect ofNaCl, KCl,NH4Cl, CaCl2 orMgCl2 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 thanmonovalent cations. For diglycine, the results frommolecular dynamics simulations correlate well with the salting-in effectwith 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 2018
dc.date.none.fl_str_mv 2018-01-19T10:00:00Z
2020
2020-01-01T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10198/20870
url http://hdl.handle.net/10198/20870
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Pérez-Sánchez, Germán; Santos, Yoselyn S.; Ferreira, Olga; Coutinho, João A.P.; Gomes, José R.B.; Pinho, Simão P. (2020). The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studies. Journal of Molecular Liquids. ISSN 0167-7322. 310, p. 1-8
0167-7322
10.1016/j.molliq.2020.113044
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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