Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs

For many years non-covalently bonded complexes of nucleobases have attracted considerable interest. However, there is a lack of information about the nature of hydrogen bonding between nucleobases when the bonding is affected by metal coordination to one of the nucleobases, and how the individual hy...

Descripción completa

Detalles Bibliográficos
Autores: Stasyuk, Olga A., Solà i Puig, Miquel, Swart, Marcel, Fonseca Guerra, Célia, Krygowski, Tadeusz M., Szatylowicz, Halina
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2020
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/18646
Acceso en línea:http://hdl.handle.net/10256/18646
Access Level:acceso abierto
Palabra clave:Aromaticitat (Química)
Aromaticity (Chemistry)
Funcional de densitat, Teoria del
Density functionals
Enllaços d'hidrogen
Hydrogen bonding
Metalls alcalins
Alkali metals
id ES_57d4e1020666b16c11bc12e79a034f6c
oai_identifier_str oai:recercat.cat:10256/18646
network_acronym_str ES
network_name_str España
repository_id_str
spelling Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairsStasyuk, Olga A.Solà i Puig, MiquelSwart, MarcelFonseca Guerra, CéliaKrygowski, Tadeusz M.Szatylowicz, HalinaAromaticitat (Química)Aromaticity (Chemistry)Funcional de densitat, Teoria delDensity functionalsEnllaços d'hidrogenHydrogen bondingMetalls alcalinsAlkali metalsFor many years non-covalently bonded complexes of nucleobases have attracted considerable interest. However, there is a lack of information about the nature of hydrogen bonding between nucleobases when the bonding is affected by metal coordination to one of the nucleobases, and how the individual hydrogen bonds and aromaticity of nucleobases respond to the presence of the metal cation. Here we report a DFT computational study of nucleobase pairs interacting with alkali metal cations. The metal cations contribute to the stabilization of the base pairs to varying degrees depending on their position. The energy decomposition analysis revealed that the nature of bonding between nucleobases does not change much upon metal coordination. The effect of the cations on individual hydrogen bonds were described by changes in VDD charges on frontier atoms, H bond length, bond energy from NBO analysis, and delocalization index from QTAIM calculations. The aromaticity changes were determined by HOMA indexM. Solà and O.A.S. are grateful to the Ministerio de Economía y Competitividad (MINECO) of Spain (project CTQ2017-85341-P and Juan de la Cierva formación contract FJCI‐2017‐ 32757 to O.A.S.) and the Generalitat de Catalunya (project 2017SGR39). HS and TMK thank the National Science Centre of Poland for supporting this work under the grant no. UMO2016/23/B/ST4/00082. M. Swart acknowledges MICINN/MINECO (projects CTQ2014 59212 P, CTQ2015-70851-ERC, CTQ2017-87392-P), GenCat (2014SGR1202, 2017SGR1434 and XRQTC network) and European Fund for Regional Development (FEDER, UNGI104E801). C.F.G. thanks the Netherlands Organization for Scientific Research (NWO) for financial supportWiley-VCH VerlagMinisterio de Economía y Competitividad (Espanya)info2020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewed15 p.application/pdfhttp://hdl.handle.net/10256/18646http://hdl.handle.net/10256/18646© ChemPhysChem, 2020, vol. 21, núm. 18, p. 2112-2126Articles publicats (D-Q)Stasyuk, Olga A. Solà i Puig, Miquel Swart, Marcel Fonseca Guerra, Célia Krygowski, Tadeusz M. Szatylowicz, Halina 2020 Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs ChemPhysChem 21 18 2112 2126reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.202000434info:eu-repo/semantics/altIdentifier/issn/1439-4235info:eu-repo/semantics/altIdentifier/eissn/1439-7641info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-Pinfo:eu-repo/grantAgreement/MINECO//CTQ2014-59212-Pinfo:eu-repo/grantAgreement/MINECO//CTQ2015-70851-ERCinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-87392-PTots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/186462026-05-29T05:05:01Z
dc.title.none.fl_str_mv Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
title Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
spellingShingle Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
Stasyuk, Olga A.
Aromaticitat (Química)
Aromaticity (Chemistry)
Funcional de densitat, Teoria del
Density functionals
Enllaços d'hidrogen
Hydrogen bonding
Metalls alcalins
Alkali metals
title_short Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
title_full Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
title_fullStr Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
title_full_unstemmed Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
title_sort Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
dc.creator.none.fl_str_mv Stasyuk, Olga A.
Solà i Puig, Miquel
Swart, Marcel
Fonseca Guerra, Célia
Krygowski, Tadeusz M.
Szatylowicz, Halina
author Stasyuk, Olga A.
author_facet Stasyuk, Olga A.
Solà i Puig, Miquel
Swart, Marcel
Fonseca Guerra, Célia
Krygowski, Tadeusz M.
Szatylowicz, Halina
author_role author
author2 Solà i Puig, Miquel
Swart, Marcel
Fonseca Guerra, Célia
Krygowski, Tadeusz M.
Szatylowicz, Halina
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (Espanya)
dc.subject.none.fl_str_mv Aromaticitat (Química)
Aromaticity (Chemistry)
Funcional de densitat, Teoria del
Density functionals
Enllaços d'hidrogen
Hydrogen bonding
Metalls alcalins
Alkali metals
topic Aromaticitat (Química)
Aromaticity (Chemistry)
Funcional de densitat, Teoria del
Density functionals
Enllaços d'hidrogen
Hydrogen bonding
Metalls alcalins
Alkali metals
description For many years non-covalently bonded complexes of nucleobases have attracted considerable interest. However, there is a lack of information about the nature of hydrogen bonding between nucleobases when the bonding is affected by metal coordination to one of the nucleobases, and how the individual hydrogen bonds and aromaticity of nucleobases respond to the presence of the metal cation. Here we report a DFT computational study of nucleobase pairs interacting with alkali metal cations. The metal cations contribute to the stabilization of the base pairs to varying degrees depending on their position. The energy decomposition analysis revealed that the nature of bonding between nucleobases does not change much upon metal coordination. The effect of the cations on individual hydrogen bonds were described by changes in VDD charges on frontier atoms, H bond length, bond energy from NBO analysis, and delocalization index from QTAIM calculations. The aromaticity changes were determined by HOMA index
publishDate 2020
dc.date.none.fl_str_mv 2020
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/18646
http://hdl.handle.net/10256/18646
url http://hdl.handle.net/10256/18646
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.202000434
info:eu-repo/semantics/altIdentifier/issn/1439-4235
info:eu-repo/semantics/altIdentifier/eissn/1439-7641
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-P
info:eu-repo/grantAgreement/MINECO//CTQ2014-59212-P
info:eu-repo/grantAgreement/MINECO//CTQ2015-70851-ERC
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-87392-P
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 15 p.
application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH Verlag
publisher.none.fl_str_mv Wiley-VCH Verlag
dc.source.none.fl_str_mv © ChemPhysChem, 2020, vol. 21, núm. 18, p. 2112-2126
Articles publicats (D-Q)
Stasyuk, Olga A. Solà i Puig, Miquel Swart, Marcel Fonseca Guerra, Célia Krygowski, Tadeusz M. Szatylowicz, Halina 2020 Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs ChemPhysChem 21 18 2112 2126
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869408480474955776
score 15,81155

Similares en LA Referencia