Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources

Detalhes bibliográficos
Autor(a) principal: Alberto, Anael Viana Pinto
Data de Publicação: 2020
Outros Autores: Ferreira, Natiele Carla da Silva, Soares, Rafael Ferreira, Alves, Luiz Anastacio
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da FIOCRUZ (ARCA)
Texto Completo: https://www.arca.fiocruz.br/handle/icict/44687
Resumo: Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Comunicação Celular. Rio de Janeiro, RJ, Brasil.
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spelling Alberto, Anael Viana PintoFerreira, Natiele Carla da SilvaSoares, Rafael FerreiraAlves, Luiz Anastacio2020-11-30T18:54:36Z2020-11-30T18:54:36Z2020ALBERTO, Anael Viana Pinto et al. Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources. Frontiers in Immunology, v. 11, Article 01221, 13p, Sept. 2020.1664-322411:01221. doi: 10.3389/fphar.2020.01221https://www.arca.fiocruz.br/handle/icict/44687engFrontiers MediaProdutos naturaisReceptores P2Triagem virtualDinâmica molecularModelagem de homologiaDescoberta de drogasModelagem molecularNatural productsP2 receptorsVirtual screeningMolecular dynamicsHomology modelingDrug discoverYMolecular modellingMolecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sourcesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleFundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Comunicação Celular. Rio de Janeiro, RJ, Brasil.Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Comunicação Celular. Rio de Janeiro, RJ, Brasil.Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Genômica Funcional e Bioinformática. Rio de Janeiro, RJ, Brasil.Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Comunicação Celular. Rio de Janeiro, RJ, Brasil.P2 receptors are a family of transmembrane receptors activated by nucleotides and nucleosides. Two classes have been described in mammals, P2X and P2Y, which are implicated in various diseases. Currently, only P2Y12 has medicines approved for clinical use as antiplatelet agents and natural products have emerged as a source of new drugs with action on P2 receptors due to the diversity of chemical structures. In drug discovery, in silico virtual screening (VS) techniques have become popular because they have numerous advantages, which include the evaluation of thousands of molecules against a target, usually proteins, faster and cheaper than classical high throughput screening (HTS). The number of studies using VS techniques has been growing in recent years and has led to the discovery of new molecules of natural origin with action on different P2X and P2Y receptors. Using different algorithms it is possible to obtain information on absorption, distribution, metabolism, toxicity, as well as predictions on biological activity and the lead-likeness of the selected hits. Selected biomolecules may then be tested by molecular dynamics and, if necessary, rationally designed or modified to improve their interaction for the target. The algorithms of these in silico tools are being improved to permit the precision development of newdrugs and, in the future, thisprocesswill take the front ofdrugdevelopment against some central nervous system(CNS) disorders. Therefore, this reviewdiscusses the methodologies of in silico tools concerning P2 receptors, aswell as future perspectives and discoveries, such as the employment of artificial intelligence in drug discovery.info:eu-repo/semantics/openAccessreponame:Repositório Institucional da FIOCRUZ (ARCA)instname:Fundação Oswaldo Cruz (FIOCRUZ)instacron:FIOCRUZLICENSElicense.txtlicense.txttext/plain; charset=utf-82991https://www.arca.fiocruz.br/bitstream/icict/44687/1/license.txt5a560609d32a3863062d77ff32785d58MD51ORIGINALAnaelAAlberto_LuizAAlves_etal_IOC_2020.pdfAnaelAAlberto_LuizAAlves_etal_IOC_2020.pdfapplication/pdf1485820https://www.arca.fiocruz.br/bitstream/icict/44687/2/AnaelAAlberto_LuizAAlves_etal_IOC_2020.pdfa9a4548d1aec022ab66655ade2680022MD52TEXTAnaelAAlberto_LuizAAlves_etal_IOC_2020.pdf.txtAnaelAAlberto_LuizAAlves_etal_IOC_2020.pdf.txtExtracted 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dc.title.pt_BR.fl_str_mv Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources
title Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources
spellingShingle Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources
Alberto, Anael Viana Pinto
Produtos naturais
Receptores P2
Triagem virtual
Dinâmica molecular
Modelagem de homologia
Descoberta de drogas
Modelagem molecular
Natural products
P2 receptors
Virtual screening
Molecular dynamics
Homology modeling
Drug discoverY
Molecular modelling
title_short Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources
title_full Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources
title_fullStr Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources
title_full_unstemmed Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources
title_sort Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources
author Alberto, Anael Viana Pinto
author_facet Alberto, Anael Viana Pinto
Ferreira, Natiele Carla da Silva
Soares, Rafael Ferreira
Alves, Luiz Anastacio
author_role author
author2 Ferreira, Natiele Carla da Silva
Soares, Rafael Ferreira
Alves, Luiz Anastacio
author2_role author
author
author
dc.contributor.author.fl_str_mv Alberto, Anael Viana Pinto
Ferreira, Natiele Carla da Silva
Soares, Rafael Ferreira
Alves, Luiz Anastacio
dc.subject.other.pt_BR.fl_str_mv Produtos naturais
Receptores P2
Triagem virtual
Dinâmica molecular
Modelagem de homologia
Descoberta de drogas
Modelagem molecular
topic Produtos naturais
Receptores P2
Triagem virtual
Dinâmica molecular
Modelagem de homologia
Descoberta de drogas
Modelagem molecular
Natural products
P2 receptors
Virtual screening
Molecular dynamics
Homology modeling
Drug discoverY
Molecular modelling
dc.subject.en.pt_BR.fl_str_mv Natural products
P2 receptors
Virtual screening
Molecular dynamics
Homology modeling
Drug discoverY
Molecular modelling
description Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Comunicação Celular. Rio de Janeiro, RJ, Brasil.
publishDate 2020
dc.date.accessioned.fl_str_mv 2020-11-30T18:54:36Z
dc.date.available.fl_str_mv 2020-11-30T18:54:36Z
dc.date.issued.fl_str_mv 2020
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.citation.fl_str_mv ALBERTO, Anael Viana Pinto et al. Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources. Frontiers in Immunology, v. 11, Article 01221, 13p, Sept. 2020.
dc.identifier.uri.fl_str_mv 11:01221. doi: 10.3389/fphar.2020.01221
https://www.arca.fiocruz.br/handle/icict/44687
dc.identifier.issn.pt_BR.fl_str_mv 1664-3224
identifier_str_mv ALBERTO, Anael Viana Pinto et al. Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources. Frontiers in Immunology, v. 11, Article 01221, 13p, Sept. 2020.
1664-3224
11:01221. doi: 10.3389/fphar.2020.01221
url https://www.arca.fiocruz.br/handle/icict/44687
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Frontiers Media
publisher.none.fl_str_mv Frontiers Media
dc.source.none.fl_str_mv reponame:Repositório Institucional da FIOCRUZ (ARCA)
instname:Fundação Oswaldo Cruz (FIOCRUZ)
instacron:FIOCRUZ
instname_str Fundação Oswaldo Cruz (FIOCRUZ)
instacron_str FIOCRUZ
institution FIOCRUZ
reponame_str Repositório Institucional da FIOCRUZ (ARCA)
collection Repositório Institucional da FIOCRUZ (ARCA)
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https://www.arca.fiocruz.br/bitstream/icict/44687/2/AnaelAAlberto_LuizAAlves_etal_IOC_2020.pdf
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