Integrating the use of computational analysis techniques into modern pharmaceutical R&D
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Research, Society and Development |
Texto Completo: | https://rsdjournal.org/index.php/rsd/article/view/29672 |
Resumo: | The path of the development process of new molecules for drugs is long and complex. Thus, in silico techniques are widely used for drug discovery. This paper aimed to analyze the importance of computational techniques in the current pharmaceutical research and development (R&D) scenario. This is an integrative literature review, which after the analysis of 202 articles found in scientific databases 11 were selected based on the inclusion criteria: research articles published in the last ten years, and exclusion criteria: theses, monographs, and review articles. The work shown here applied computational methods of drug development such as molecular docking, molecular dynamics and analyses of administration, distribution, metabolism, excretion and toxicity (ADMET). The phytoconstituents of the studies under analysis were isolated from the following plants Rhoeo spathacea, Pluchea indica, Piper Longum, Piper Nigrum, A. paniculata, E. harmandiana, S. flavescens, Justicia gendarussa, Burm f. and Punica granatum, besides the secondary metabolites such as flavonoids, flavones and polyphenols, which have been confirmed in these studies as drug candidates, by possessing potent inhibitory action against the proposed molecular targets. It was observed in these studies that computational drug development techniques, using the strategies of molecular docking and molecular dynamics, have been successful in discovering new chemical entities with potent biological activity from natural products. It denotes as prospects that R&D will increasingly play a leading role in simulation techniques, as these promote cost savings, reduced time, and medication innovation. |
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Integrating the use of computational analysis techniques into modern pharmaceutical R&DIntegración del uso de técnicas de análisis computacional en la I+D farmacéutica modernaIntegração do uso de técnicas de análise computacional na P&D farmacêutica modernaMolecular docking simulationMolecular dynamics simulationBiological productsDrug discoveryTeaching.Simulação de acoplamento molecularSimulação de dinâmica molecularProdutos biológicosDescoberta de drogasEnsino.Simulación del acoplamiento molecularSimulación de dinámica molecularProduits biologiquesDescubrimiento de fármacosEnseñanza. The path of the development process of new molecules for drugs is long and complex. Thus, in silico techniques are widely used for drug discovery. This paper aimed to analyze the importance of computational techniques in the current pharmaceutical research and development (R&D) scenario. This is an integrative literature review, which after the analysis of 202 articles found in scientific databases 11 were selected based on the inclusion criteria: research articles published in the last ten years, and exclusion criteria: theses, monographs, and review articles. The work shown here applied computational methods of drug development such as molecular docking, molecular dynamics and analyses of administration, distribution, metabolism, excretion and toxicity (ADMET). The phytoconstituents of the studies under analysis were isolated from the following plants Rhoeo spathacea, Pluchea indica, Piper Longum, Piper Nigrum, A. paniculata, E. harmandiana, S. flavescens, Justicia gendarussa, Burm f. and Punica granatum, besides the secondary metabolites such as flavonoids, flavones and polyphenols, which have been confirmed in these studies as drug candidates, by possessing potent inhibitory action against the proposed molecular targets. It was observed in these studies that computational drug development techniques, using the strategies of molecular docking and molecular dynamics, have been successful in discovering new chemical entities with potent biological activity from natural products. It denotes as prospects that R&D will increasingly play a leading role in simulation techniques, as these promote cost savings, reduced time, and medication innovation.El camino del proceso de desarrollo de nuevas moléculas de medicamentos es largo y complejo. Así, las técnicas in sílico se utilizan ampliamente para el descubrimiento de fármacos. Este estudio pretende analizar la importancia de las técnicas computacionales en el actual escenario de investigación y desarrollo (I+D) farmacéutico. Se trata de una revisión bibliográfica integradora, en la que tras el análisis de 202 artículos encontrados en bases de datos científicas se seleccionaron 11 en base a criterios de inclusión: artículos de investigación publicados en los últimos diez años, y criterios de exclusión: tesis, monografías y artículos de revisión. Los trabajos aquí expuestos aplicaron métodos computacionales de desarrollo de fármacos como el docking molecular, la dinámica molecular y los análisis de administración, distribución, metabolismo, excreción y toxicidad (ADMET). Los fitoconstituyentes se aislaron de las siguientes plantas Rhoeo spathacea, Pluchea indica, Piper Longum, Piper Nigrum, A. paniculata, E. harmandiana, S. flavescens, Justicia gendarussa Burm f. y Punica granatum, además de los metabolitos secundarios como flavonoides, flavonas y polifenoles, que se confirmaron en estos estudios como candidatos a fármacos, por poseer una potente acción inhibidora contra las dianas moleculares propuestas. En estos estudios se observó que las técnicas computacionales de desarrollo de fármacos, utilizando las estrategias de docking molecular y dinámica molecular, tuvieron éxito en el descubrimiento de nuevas entidades químicas con potente actividad biológica, procedentes de productos naturales. Denota las perspectivas de que el P&D tiene cada vez un papel protagonista en las técnicas de simulación, una vez que éstas promueven la economía de costes, el tiempo reducido y la innovación de medicamentos.O caminho do processo de desenvolvimento de novas moléculas destinadas a fármacos é longo e complexo. Desse modo, as técnicas in sílico são amplamente utilizadas para a descoberta de medicamentos. Este estudo tem como objetivo analisar a importância das técnicas computacionais no cenário da pesquisa e desenvolvimento farmacêutico atual (P&D). Trata-se de uma revisão bibliográfica integrativa, onde após análise dos 202 artigos encontrados em bancos de dados científicos 11 foram selecionados com base nos critérios de inclusão: artigos de pesquisa publicados nos últimos dez anos, e critérios de exclusão: teses, monografias e artigos de revisão. Os trabalhos aqui expostos aplicaram métodos computacionais de desenvolvimento de fármacos como docking molecular, dinâmica molecular e análises de administração, distribuição, metabolismo, excreção e toxicidade (ADMET). Os fitoconstituintes foram isolados das seguintes plantas Rhoeo spathacea, Pluchea indica, Piper Longum, Piper Nigrum, A. paniculata, E. harmandiana, S. flavescens, Justicia gendarussa Burm f. e Punica granatum, além dos metabolicos secundários como flavonoides, flavonas e polifenóis, que confirmaram-se nestes estudos como candidatos a fármacos, por possuir ação inibitória potente contra os alvos moleculares propostos. Observou-se nestes estudos que as técnicas computacionais de desenvolvimento de drogas, utilizando as estratégias de docking molecular e dinâmica molecular, foram bem sucedidas em descobrir novas entidades química com potente atividade biológica, provindos de produtos naturais. Denota-se como perspectivas que a P&D terá cada vez um papel protagonista nas técnicas de simulações, uma vez que estas promovem economia de custos, tempo reduzido e inovação de medicamentos.Research, Society and Development2022-05-14info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/2967210.33448/rsd-v11i7.29672Research, Society and Development; Vol. 11 No. 7; e3111729672Research, Society and Development; Vol. 11 Núm. 7; e3111729672Research, Society and Development; v. 11 n. 7; e31117296722525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/29672/25594Copyright (c) 2022 Maria Rosana Marques da Silva; Polyanna dos Santos Negreiros; Pauline Sousa dos Santoshttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessSilva, Maria Rosana Marques da Negreiros, Polyanna dos Santos Santos, Pauline Sousa dos 2022-06-06T15:12:05Zoai:ojs.pkp.sfu.ca:article/29672Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:46:41.187968Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false |
dc.title.none.fl_str_mv |
Integrating the use of computational analysis techniques into modern pharmaceutical R&D Integración del uso de técnicas de análisis computacional en la I+D farmacéutica moderna Integração do uso de técnicas de análise computacional na P&D farmacêutica moderna |
title |
Integrating the use of computational analysis techniques into modern pharmaceutical R&D |
spellingShingle |
Integrating the use of computational analysis techniques into modern pharmaceutical R&D Silva, Maria Rosana Marques da Molecular docking simulation Molecular dynamics simulation Biological products Drug discovery Teaching. Simulação de acoplamento molecular Simulação de dinâmica molecular Produtos biológicos Descoberta de drogas Ensino. Simulación del acoplamiento molecular Simulación de dinámica molecular Produits biologiques Descubrimiento de fármacos Enseñanza. |
title_short |
Integrating the use of computational analysis techniques into modern pharmaceutical R&D |
title_full |
Integrating the use of computational analysis techniques into modern pharmaceutical R&D |
title_fullStr |
Integrating the use of computational analysis techniques into modern pharmaceutical R&D |
title_full_unstemmed |
Integrating the use of computational analysis techniques into modern pharmaceutical R&D |
title_sort |
Integrating the use of computational analysis techniques into modern pharmaceutical R&D |
author |
Silva, Maria Rosana Marques da |
author_facet |
Silva, Maria Rosana Marques da Negreiros, Polyanna dos Santos Santos, Pauline Sousa dos |
author_role |
author |
author2 |
Negreiros, Polyanna dos Santos Santos, Pauline Sousa dos |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Silva, Maria Rosana Marques da Negreiros, Polyanna dos Santos Santos, Pauline Sousa dos |
dc.subject.por.fl_str_mv |
Molecular docking simulation Molecular dynamics simulation Biological products Drug discovery Teaching. Simulação de acoplamento molecular Simulação de dinâmica molecular Produtos biológicos Descoberta de drogas Ensino. Simulación del acoplamiento molecular Simulación de dinámica molecular Produits biologiques Descubrimiento de fármacos Enseñanza. |
topic |
Molecular docking simulation Molecular dynamics simulation Biological products Drug discovery Teaching. Simulação de acoplamento molecular Simulação de dinâmica molecular Produtos biológicos Descoberta de drogas Ensino. Simulación del acoplamiento molecular Simulación de dinámica molecular Produits biologiques Descubrimiento de fármacos Enseñanza. |
description |
The path of the development process of new molecules for drugs is long and complex. Thus, in silico techniques are widely used for drug discovery. This paper aimed to analyze the importance of computational techniques in the current pharmaceutical research and development (R&D) scenario. This is an integrative literature review, which after the analysis of 202 articles found in scientific databases 11 were selected based on the inclusion criteria: research articles published in the last ten years, and exclusion criteria: theses, monographs, and review articles. The work shown here applied computational methods of drug development such as molecular docking, molecular dynamics and analyses of administration, distribution, metabolism, excretion and toxicity (ADMET). The phytoconstituents of the studies under analysis were isolated from the following plants Rhoeo spathacea, Pluchea indica, Piper Longum, Piper Nigrum, A. paniculata, E. harmandiana, S. flavescens, Justicia gendarussa, Burm f. and Punica granatum, besides the secondary metabolites such as flavonoids, flavones and polyphenols, which have been confirmed in these studies as drug candidates, by possessing potent inhibitory action against the proposed molecular targets. It was observed in these studies that computational drug development techniques, using the strategies of molecular docking and molecular dynamics, have been successful in discovering new chemical entities with potent biological activity from natural products. It denotes as prospects that R&D will increasingly play a leading role in simulation techniques, as these promote cost savings, reduced time, and medication innovation. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-05-14 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/29672 10.33448/rsd-v11i7.29672 |
url |
https://rsdjournal.org/index.php/rsd/article/view/29672 |
identifier_str_mv |
10.33448/rsd-v11i7.29672 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/29672/25594 |
dc.rights.driver.fl_str_mv |
https://creativecommons.org/licenses/by/4.0 info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by/4.0 |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Research, Society and Development |
publisher.none.fl_str_mv |
Research, Society and Development |
dc.source.none.fl_str_mv |
Research, Society and Development; Vol. 11 No. 7; e3111729672 Research, Society and Development; Vol. 11 Núm. 7; e3111729672 Research, Society and Development; v. 11 n. 7; e3111729672 2525-3409 reponame:Research, Society and Development instname:Universidade Federal de Itajubá (UNIFEI) instacron:UNIFEI |
instname_str |
Universidade Federal de Itajubá (UNIFEI) |
instacron_str |
UNIFEI |
institution |
UNIFEI |
reponame_str |
Research, Society and Development |
collection |
Research, Society and Development |
repository.name.fl_str_mv |
Research, Society and Development - Universidade Federal de Itajubá (UNIFEI) |
repository.mail.fl_str_mv |
rsd.articles@gmail.com |
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1797052712630616064 |