Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows

Autores
Goncearenco, Alexander; Li, Minghui; Simonetti, Franco Lucio; Shoemaker, Benjamin A; Panchenko, Anna R
Año de publicación
2017
Idioma
inglés
Tipo de recurso
parte de libro
Estado
versión publicada
Descripción
We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot spots, incorporating chemical similarity and bioactivity data, and sampling similar binding sites from homologous protein complexes. We demonstrate how to combine existing interdisciplinary resources with examples of semi-automated workflows. Finally, we discuss several major problems, including the occurrence of drug-resistant mutations, drug promiscuity, and the design of dual-effect inhibitors.
Fil: Goncearenco, Alexander. National Institutes of Health; Estados Unidos
Fil: Li, Minghui. Soochow University; China. National Institutes of Health; Estados Unidos
Fil: Simonetti, Franco Lucio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Bioquímicas de Buenos Aires. Fundación Instituto Leloir. Instituto de Investigaciones Bioquímicas de Buenos Aires; Argentina
Fil: Shoemaker, Benjamin A. National Institutes of Health; Estados Unidos
Fil: Panchenko, Anna R. National Institutes of Health; Estados Unidos
Materia
PROTEIN PROTEIN INTERACTIONS
DRUG DISCOVERY
CANCER
DRUG RESISTANCE MUTATIONS
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:11336/99665
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico WorkflowsGoncearenco, AlexanderLi, MinghuiSimonetti, Franco LucioShoemaker, Benjamin APanchenko, Anna RPROTEIN PROTEIN INTERACTIONSDRUG DISCOVERYCANCERDRUG RESISTANCE MUTATIONShttps://purl.org/becyt/ford/1.2https://purl.org/becyt/ford/1We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot spots, incorporating chemical similarity and bioactivity data, and sampling similar binding sites from homologous protein complexes. We demonstrate how to combine existing interdisciplinary resources with examples of semi-automated workflows. Finally, we discuss several major problems, including the occurrence of drug-resistant mutations, drug promiscuity, and the design of dual-effect inhibitors.Fil: Goncearenco, Alexander. National Institutes of Health; Estados UnidosFil: Li, Minghui. Soochow University; China. National Institutes of Health; Estados UnidosFil: Simonetti, Franco Lucio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Bioquímicas de Buenos Aires. Fundación Instituto Leloir. Instituto de Investigaciones Bioquímicas de Buenos Aires; ArgentinaFil: Shoemaker, Benjamin A. National Institutes of Health; Estados UnidosFil: Panchenko, Anna R. National Institutes of Health; Estados UnidosHumana PressLazar, Iuliana MKontoyianni, MariaLazar, Alexandru C2017info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/bookParthttp://purl.org/coar/resource_type/c_3248info:ar-repo/semantics/parteDeLibroapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/99665Goncearenco, Alexander; Li, Minghui; Simonetti, Franco Lucio; Shoemaker, Benjamin A; Panchenko, Anna R; Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows; Humana Press; 1647; 2017; 221-236978-1-4939-7200-5CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/protocol/10.1007%2F978-1-4939-7201-2_15info:eu-repo/semantics/altIdentifier/doi/10.1007/978-1-4939-7201-2_15info:eu-repo/semantics/altIdentifier/url/https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5880202/info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:45:50Zoai:ri.conicet.gov.ar:11336/99665instacron: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:34982025-09-29 10:45:50.953CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
title Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
spellingShingle Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
Goncearenco, Alexander
PROTEIN PROTEIN INTERACTIONS
DRUG DISCOVERY
CANCER
DRUG RESISTANCE MUTATIONS
title_short Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
title_full Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
title_fullStr Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
title_full_unstemmed Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
title_sort Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
dc.creator.none.fl_str_mv Goncearenco, Alexander
Li, Minghui
Simonetti, Franco Lucio
Shoemaker, Benjamin A
Panchenko, Anna R
author Goncearenco, Alexander
author_facet Goncearenco, Alexander
Li, Minghui
Simonetti, Franco Lucio
Shoemaker, Benjamin A
Panchenko, Anna R
author_role author
author2 Li, Minghui
Simonetti, Franco Lucio
Shoemaker, Benjamin A
Panchenko, Anna R
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Lazar, Iuliana M
Kontoyianni, Maria
Lazar, Alexandru C
dc.subject.none.fl_str_mv PROTEIN PROTEIN INTERACTIONS
DRUG DISCOVERY
CANCER
DRUG RESISTANCE MUTATIONS
topic PROTEIN PROTEIN INTERACTIONS
DRUG DISCOVERY
CANCER
DRUG RESISTANCE MUTATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.2
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot spots, incorporating chemical similarity and bioactivity data, and sampling similar binding sites from homologous protein complexes. We demonstrate how to combine existing interdisciplinary resources with examples of semi-automated workflows. Finally, we discuss several major problems, including the occurrence of drug-resistant mutations, drug promiscuity, and the design of dual-effect inhibitors.
Fil: Goncearenco, Alexander. National Institutes of Health; Estados Unidos
Fil: Li, Minghui. Soochow University; China. National Institutes of Health; Estados Unidos
Fil: Simonetti, Franco Lucio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Bioquímicas de Buenos Aires. Fundación Instituto Leloir. Instituto de Investigaciones Bioquímicas de Buenos Aires; Argentina
Fil: Shoemaker, Benjamin A. National Institutes of Health; Estados Unidos
Fil: Panchenko, Anna R. National Institutes of Health; Estados Unidos
description We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot spots, incorporating chemical similarity and bioactivity data, and sampling similar binding sites from homologous protein complexes. We demonstrate how to combine existing interdisciplinary resources with examples of semi-automated workflows. Finally, we discuss several major problems, including the occurrence of drug-resistant mutations, drug promiscuity, and the design of dual-effect inhibitors.
publishDate 2017
dc.date.none.fl_str_mv 2017
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/bookPart
http://purl.org/coar/resource_type/c_3248
info:ar-repo/semantics/parteDeLibro
status_str publishedVersion
format bookPart
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/99665
Goncearenco, Alexander; Li, Minghui; Simonetti, Franco Lucio; Shoemaker, Benjamin A; Panchenko, Anna R; Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows; Humana Press; 1647; 2017; 221-236
978-1-4939-7200-5
CONICET Digital
CONICET
url http://hdl.handle.net/11336/99665
identifier_str_mv Goncearenco, Alexander; Li, Minghui; Simonetti, Franco Lucio; Shoemaker, Benjamin A; Panchenko, Anna R; Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows; Humana Press; 1647; 2017; 221-236
978-1-4939-7200-5
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://link.springer.com/protocol/10.1007%2F978-1-4939-7201-2_15
info:eu-repo/semantics/altIdentifier/doi/10.1007/978-1-4939-7201-2_15
info:eu-repo/semantics/altIdentifier/url/https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5880202/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Humana Press
publisher.none.fl_str_mv Humana Press
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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