Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach

Autores
Gastaldi, M Salomé; Sánchez, Mariela Eugenia; Miguel, Virginia; Garcia, Daniel Asmed
Año de publicación
2021
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
The study of many insecticidal compounds includes the knowledge of their interaction with a specific receptor protein under the ligand-receptor model. However, considering membrane receptors and mainly to lipophilic ligands, this interaction can be non- specifically modulated by changes in the physical properties of the membrane, due to the activity of these same products on the surrounding lipid molecules modulating the supramolecular organization of the receptor environment. The objective of this work is to describe how the lipophilic gabaergic insecticide Fluralaner affects the biophysical properties of DPPC Langmuir monolayers used as model membranes. We analyzed these effects by experimental and in silico complementary approaches. Experimental penetration isotherms indicated that the Fluralaner can be absorbed into the monolayer. Langmuir compression isotherms showed that Fluralaner molecules produce an expansion in the DPPC isotherm, by acting as spacers between the phospholipids. Also, the partition of Fluralaner molecules into the lipidic phase affects the characteristic DPPC phase transition, making it occur at higher surface pressure values. To provide a molecular insight into the behavior of the system, we performed ALL ATOM detail Molecular Dynamics simulations of DPPC monolayers in the presence of Fluralaner at different molecular packing states of the phospholipid. We were able to determine the probable distribution of Fluralaner at different regions of the DPPC monolayer and to observe an expansion of the simulated DPPC compression isotherm in the presence of Fluralaner, as observed experimentally. We are currently performing a series of umbrella sampling simulations to compute the potential of mean force (PMF).This will allow us to gain a thermodynamic insight on the partition of the insecticide into the lipidic phase.
Fil: Gastaldi, M Salomé. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; Argentina
Fil: Sánchez, Mariela Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; Argentina
Fil: Miguel, Virginia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; Argentina
Fil: Garcia, Daniel Asmed. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; Argentina
XLIX Reunión Anual de la Sociedad Argentina de Biofísica
Buenos Aires
Argentina
Sociedad Argentina de Biofísica
Materia
Insecticide
Fluralaner
Langmuir film
Membrane interaction
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/189318
Acceder
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spelling Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approachGastaldi, M SaloméSánchez, Mariela EugeniaMiguel, VirginiaGarcia, Daniel AsmedInsecticideFluralanerLangmuir filmMembrane interactionhttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1The study of many insecticidal compounds includes the knowledge of their interaction with a specific receptor protein under the ligand-receptor model. However, considering membrane receptors and mainly to lipophilic ligands, this interaction can be non- specifically modulated by changes in the physical properties of the membrane, due to the activity of these same products on the surrounding lipid molecules modulating the supramolecular organization of the receptor environment. The objective of this work is to describe how the lipophilic gabaergic insecticide Fluralaner affects the biophysical properties of DPPC Langmuir monolayers used as model membranes. We analyzed these effects by experimental and in silico complementary approaches. Experimental penetration isotherms indicated that the Fluralaner can be absorbed into the monolayer. Langmuir compression isotherms showed that Fluralaner molecules produce an expansion in the DPPC isotherm, by acting as spacers between the phospholipids. Also, the partition of Fluralaner molecules into the lipidic phase affects the characteristic DPPC phase transition, making it occur at higher surface pressure values. To provide a molecular insight into the behavior of the system, we performed ALL ATOM detail Molecular Dynamics simulations of DPPC monolayers in the presence of Fluralaner at different molecular packing states of the phospholipid. We were able to determine the probable distribution of Fluralaner at different regions of the DPPC monolayer and to observe an expansion of the simulated DPPC compression isotherm in the presence of Fluralaner, as observed experimentally. We are currently performing a series of umbrella sampling simulations to compute the potential of mean force (PMF).This will allow us to gain a thermodynamic insight on the partition of the insecticide into the lipidic phase.Fil: Gastaldi, M Salomé. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; ArgentinaFil: Sánchez, Mariela Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; ArgentinaFil: Miguel, Virginia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; ArgentinaFil: Garcia, Daniel Asmed. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; ArgentinaXLIX Reunión Anual de la Sociedad Argentina de BiofísicaBuenos AiresArgentinaSociedad Argentina de BiofísicaSociedad Argentina de BiofísicaDelfino, Jose MariaCelej, Maria SoledadMangialavori, Irene CeciliaAcierno, Juan Pablo2021info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjectCongresoBookhttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdfapplication/vnd.openxmlformats-officedocument.wordprocessingml.documentapplication/pdfhttp://hdl.handle.net/11336/189318Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach; XLIX Reunión Anual de la Sociedad Argentina de Biofísica; Buenos Aires; Argentina; 2021; 55-55978-987-27591-9-3CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://biofisica.org.ar/reuniones-cientificas/reunionsab-previas/Nacionalinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:08:21Zoai:ri.conicet.gov.ar:11336/189318instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-10 13:08:21.899CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach
title Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach
spellingShingle Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach
Gastaldi, M Salomé
Insecticide
Fluralaner
Langmuir film
Membrane interaction
title_short Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach
title_full Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach
title_fullStr Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach
title_full_unstemmed Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach
title_sort Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach
dc.creator.none.fl_str_mv Gastaldi, M Salomé
Sánchez, Mariela Eugenia
Miguel, Virginia
Garcia, Daniel Asmed
author Gastaldi, M Salomé
author_facet Gastaldi, M Salomé
Sánchez, Mariela Eugenia
Miguel, Virginia
Garcia, Daniel Asmed
author_role author
author2 Sánchez, Mariela Eugenia
Miguel, Virginia
Garcia, Daniel Asmed
author2_role author
author
author
dc.contributor.none.fl_str_mv Delfino, Jose Maria
Celej, Maria Soledad
Mangialavori, Irene Cecilia
Acierno, Juan Pablo
dc.subject.none.fl_str_mv Insecticide
Fluralaner
Langmuir film
Membrane interaction
topic Insecticide
Fluralaner
Langmuir film
Membrane interaction
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The study of many insecticidal compounds includes the knowledge of their interaction with a specific receptor protein under the ligand-receptor model. However, considering membrane receptors and mainly to lipophilic ligands, this interaction can be non- specifically modulated by changes in the physical properties of the membrane, due to the activity of these same products on the surrounding lipid molecules modulating the supramolecular organization of the receptor environment. The objective of this work is to describe how the lipophilic gabaergic insecticide Fluralaner affects the biophysical properties of DPPC Langmuir monolayers used as model membranes. We analyzed these effects by experimental and in silico complementary approaches. Experimental penetration isotherms indicated that the Fluralaner can be absorbed into the monolayer. Langmuir compression isotherms showed that Fluralaner molecules produce an expansion in the DPPC isotherm, by acting as spacers between the phospholipids. Also, the partition of Fluralaner molecules into the lipidic phase affects the characteristic DPPC phase transition, making it occur at higher surface pressure values. To provide a molecular insight into the behavior of the system, we performed ALL ATOM detail Molecular Dynamics simulations of DPPC monolayers in the presence of Fluralaner at different molecular packing states of the phospholipid. We were able to determine the probable distribution of Fluralaner at different regions of the DPPC monolayer and to observe an expansion of the simulated DPPC compression isotherm in the presence of Fluralaner, as observed experimentally. We are currently performing a series of umbrella sampling simulations to compute the potential of mean force (PMF).This will allow us to gain a thermodynamic insight on the partition of the insecticide into the lipidic phase.
Fil: Gastaldi, M Salomé. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; Argentina
Fil: Sánchez, Mariela Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; Argentina
Fil: Miguel, Virginia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; Argentina
Fil: Garcia, Daniel Asmed. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones Biológicas y Tecnológicas. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Instituto de Investigaciones Biológicas y Tecnológicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Química. Cátedra de Química Biológica; Argentina
XLIX Reunión Anual de la Sociedad Argentina de Biofísica
Buenos Aires
Argentina
Sociedad Argentina de Biofísica
description The study of many insecticidal compounds includes the knowledge of their interaction with a specific receptor protein under the ligand-receptor model. However, considering membrane receptors and mainly to lipophilic ligands, this interaction can be non- specifically modulated by changes in the physical properties of the membrane, due to the activity of these same products on the surrounding lipid molecules modulating the supramolecular organization of the receptor environment. The objective of this work is to describe how the lipophilic gabaergic insecticide Fluralaner affects the biophysical properties of DPPC Langmuir monolayers used as model membranes. We analyzed these effects by experimental and in silico complementary approaches. Experimental penetration isotherms indicated that the Fluralaner can be absorbed into the monolayer. Langmuir compression isotherms showed that Fluralaner molecules produce an expansion in the DPPC isotherm, by acting as spacers between the phospholipids. Also, the partition of Fluralaner molecules into the lipidic phase affects the characteristic DPPC phase transition, making it occur at higher surface pressure values. To provide a molecular insight into the behavior of the system, we performed ALL ATOM detail Molecular Dynamics simulations of DPPC monolayers in the presence of Fluralaner at different molecular packing states of the phospholipid. We were able to determine the probable distribution of Fluralaner at different regions of the DPPC monolayer and to observe an expansion of the simulated DPPC compression isotherm in the presence of Fluralaner, as observed experimentally. We are currently performing a series of umbrella sampling simulations to compute the potential of mean force (PMF).This will allow us to gain a thermodynamic insight on the partition of the insecticide into the lipidic phase.
publishDate 2021
dc.date.none.fl_str_mv 2021
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/conferenceObject
Congreso
Book
http://purl.org/coar/resource_type/c_5794
info:ar-repo/semantics/documentoDeConferencia
status_str publishedVersion
format conferenceObject
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/189318
Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach; XLIX Reunión Anual de la Sociedad Argentina de Biofísica; Buenos Aires; Argentina; 2021; 55-55
978-987-27591-9-3
CONICET Digital
CONICET
url http://hdl.handle.net/11336/189318
identifier_str_mv Gabaergic insecticides exploration: Interaction with biological membranes. An experimental and in silico approach; XLIX Reunión Anual de la Sociedad Argentina de Biofísica; Buenos Aires; Argentina; 2021; 55-55
978-987-27591-9-3
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://biofisica.org.ar/reuniones-cientificas/reunionsab-previas/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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application/vnd.openxmlformats-officedocument.wordprocessingml.document
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dc.coverage.none.fl_str_mv Nacional
dc.publisher.none.fl_str_mv Sociedad Argentina de Biofísica
publisher.none.fl_str_mv Sociedad Argentina de Biofísica
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
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reponame_str CONICET Digital (CONICET)
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repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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