The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway

We investigated the diffusion of three cyclic boronates formulated as beta-lactamase inhibitors through the porin OmpF to evaluate their potential to cross OM via the porin pathway. The three nonbeta-lactam molecules diffuse through the porin eyelet region with the same mechanism observed for beta-l...

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Detalles Bibliográficos
Autores: Marco Tuveri, Gian, Ceccarelli, Matteo, Pira, Alessandro, Bodrenko, Igor V.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
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:2445/188978
Acceso en línea:https://hdl.handle.net/2445/188978
Access Level:acceso abierto
Palabra clave:Dinàmica molecular
Permeabilitat
Molecular dynamics
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spelling The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin PathwayMarco Tuveri, GianCeccarelli, MatteoPira, AlessandroBodrenko, Igor V.Dinàmica molecularPermeabilitatMolecular dynamicsWe investigated the diffusion of three cyclic boronates formulated as beta-lactamase inhibitors through the porin OmpF to evaluate their potential to cross OM via the porin pathway. The three nonbeta-lactam molecules diffuse through the porin eyelet region with the same mechanism observed for beta-lactam molecules and diazobicyclooctan derivatives, with the electric dipole moment aligned with the transversal electric field. In particular, the BOH group can interact with both the basic ladder and the acidic loop L3, which is characteristic of the size-constricted region of this class of porins. On one hand, we confirm that the transport of small molecules through enterobacter porins has a common general mechanism; on the other, the class of cyclic boronate molecules does not seem to have particular difficulties in diffusing through enterobacter porins, thus representing a good scaffold for new anti-infectives targeting Gram-negative bacteria research.2022202220222022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion14 p.application/pdfapplication/pdfhttps://hdl.handle.net/2445/188978Articles publicats en revistes (Institut de Bioenginyeria de Catalunya (IBEC))reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Ingléshttps://doi.org/10.3390/antibiotics11070840Antibiotics, 2022, 11, 7-840https://doi.org/10.3390/antibiotics11070840cc by (c) Marco Tuveri, Gian et al., 2022http://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1889782026-05-29T05:05:01Z
dc.title.none.fl_str_mv The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway
title The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway
spellingShingle The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway
Marco Tuveri, Gian
Dinàmica molecular
Permeabilitat
Molecular dynamics
title_short The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway
title_full The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway
title_fullStr The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway
title_full_unstemmed The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway
title_sort The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin Pathway
dc.creator.none.fl_str_mv Marco Tuveri, Gian
Ceccarelli, Matteo
Pira, Alessandro
Bodrenko, Igor V.
author Marco Tuveri, Gian
author_facet Marco Tuveri, Gian
Ceccarelli, Matteo
Pira, Alessandro
Bodrenko, Igor V.
author_role author
author2 Ceccarelli, Matteo
Pira, Alessandro
Bodrenko, Igor V.
author2_role author
author
author
dc.subject.none.fl_str_mv Dinàmica molecular
Permeabilitat
Molecular dynamics
topic Dinàmica molecular
Permeabilitat
Molecular dynamics
description We investigated the diffusion of three cyclic boronates formulated as beta-lactamase inhibitors through the porin OmpF to evaluate their potential to cross OM via the porin pathway. The three nonbeta-lactam molecules diffuse through the porin eyelet region with the same mechanism observed for beta-lactam molecules and diazobicyclooctan derivatives, with the electric dipole moment aligned with the transversal electric field. In particular, the BOH group can interact with both the basic ladder and the acidic loop L3, which is characteristic of the size-constricted region of this class of porins. On one hand, we confirm that the transport of small molecules through enterobacter porins has a common general mechanism; on the other, the class of cyclic boronate molecules does not seem to have particular difficulties in diffusing through enterobacter porins, thus representing a good scaffold for new anti-infectives targeting Gram-negative bacteria research.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/188978
url https://hdl.handle.net/2445/188978
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://doi.org/10.3390/antibiotics11070840
Antibiotics, 2022, 11, 7-840
https://doi.org/10.3390/antibiotics11070840
dc.rights.none.fl_str_mv cc by (c) Marco Tuveri, Gian et al., 2022
http://creativecommons.org/licenses/by/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc by (c) Marco Tuveri, Gian et al., 2022
http://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 14 p.
application/pdf
application/pdf
dc.source.none.fl_str_mv Articles publicats en revistes (Institut de Bioenginyeria de Catalunya (IBEC))
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
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score 15,812455

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