Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular

Detalhes bibliográficos
Autor(a) principal: Santos-Júnior, Adilson
Data de Publicação: 2022
Outros Autores: Oliveira, Clara, Canto, Marcus, Silva, Joelmir
Tipo de documento: Artigo
Idioma: por
Título da fonte: Anais da Faculdade de Medicina de Olinda (Online)
Texto Completo: https://afmo.emnuvens.com.br/afmo/article/view/187
Resumo: Cardiovascular diseases are mainly investigated due to risks and prevalence at world. Thereby, research new treatments is a process continuous. Nowadays, the docking molecular analyses are performed to understand relation into structure-function of pharmacology site and its binding protein-ligand, consequently the exactly pharmacological mechanism. The aim of this study was to compare the blockade of calcium voltage-dependent channel promote by verapamil and nifedipine with docking molecular analyses. The experiments were realized with Dockthor and the analyses with Chimera program. The affinity energies were compared by GraphPad Prism program, with t-Test, when values of p < 0.05 were significant. The results showed that the verapamil affinity was better than nifedipine (p < 0.0001). The simulation of configurating for each ligand on channel were different, but both blocking the channel pore, that’s prevent calcium influx in the cell. Those data could be useful to compare the prospection of news drugs be able blocker the calcium channel.
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spelling Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecularComparação do bloqueio de canal de cálcio vascular promovido por verapamil e nifedipina por modelagem molecularAgentes anti-hipertensivosBloqueador de canal de cálcioDocking molecularAntihypertensive AgentsCalcium Channel BlockerDocking MolecularCardiovascular diseases are mainly investigated due to risks and prevalence at world. Thereby, research new treatments is a process continuous. Nowadays, the docking molecular analyses are performed to understand relation into structure-function of pharmacology site and its binding protein-ligand, consequently the exactly pharmacological mechanism. The aim of this study was to compare the blockade of calcium voltage-dependent channel promote by verapamil and nifedipine with docking molecular analyses. The experiments were realized with Dockthor and the analyses with Chimera program. The affinity energies were compared by GraphPad Prism program, with t-Test, when values of p < 0.05 were significant. The results showed that the verapamil affinity was better than nifedipine (p < 0.0001). The simulation of configurating for each ligand on channel were different, but both blocking the channel pore, that’s prevent calcium influx in the cell. Those data could be useful to compare the prospection of news drugs be able blocker the calcium channel.As doenças cardiovasculares são extensivamente estudadas devido aos seus riscos e prevalência mundial. Sendo assim, a pesquisa por novos tratamentos é um processo contínuo e as substâncias isoladas de plantas são uma promissora fonte de fármacos. Atualmente, análises de modelagem molecular são realizadas para compreender a relação entre estrutura-função de um alvo farmacológico e suas interações proteína-ligante, e assim o mecanismo exato da ação farmacológica. Diante disso, este trabalho pretende comparar o bloqueio do canal de cálcio dependente de voltagem promovido por verapamil e nifedipina com análises de modelagem molecular. Os experimentos de docking molecular foram realizados usando o portal Dockthor e análises com o programa Chimera. As energias de afinidade foram comparadas utilizando o programa GraphPad Prism, com o teste “t”, onde valores de p < 0,05 foram considerados significantes. Os resultados mostram que verapamil teve uma afinidade melhor do que nifedipina (p < 0,0001). As simulações de configuração no canal foram diferentes, ambos bloqueando o poro do canal, o que impede o influxo de cálcio na célula. Estes dados serão úteis para comparar com a prospecção de novas drogas que possam bloquear o canal de cálcio.Faculdade de Medicina de Olinda2022-12-22info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://afmo.emnuvens.com.br/afmo/article/view/18710.56102/afmo.2022.187ANNALS OF OLINDA MEDICAL SCHOOL; Vol. 1 No. 7 (2022); 14-18Anais da Faculdade de Medicina de Olinda; v. 1 n. 7 (2022); 14-182674-84872595-1734reponame:Anais da Faculdade de Medicina de Olinda (Online)instname:Faculdade de Medicina de Olinda (FMO)instacron:FMOporhttps://afmo.emnuvens.com.br/afmo/article/view/187/108Copyright (c) 2022 Adilson Lima Dos Santos Júnior, Clara de Assis Karoline Oliveira, Marcus Vinícius Guerra Canto, Joelmir Lucena Veiga da Silvahttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessSantos-Júnior, Adilson Oliveira, ClaraCanto, MarcusSilva, Joelmir2022-12-22T19:56:56Zoai:ojs.afmo.emnuvens.com.br:article/187Revistahttps://afmo.emnuvens.com.br/afmoPUBhttps://afmo.emnuvens.com.br/afmo/oaianaisfmo@fmo.edu.br2674-84872595-1734opendoar:2022-12-22T19:56:56Anais da Faculdade de Medicina de Olinda (Online) - Faculdade de Medicina de Olinda (FMO)false
dc.title.none.fl_str_mv Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular
Comparação do bloqueio de canal de cálcio vascular promovido por verapamil e nifedipina por modelagem molecular
title Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular
spellingShingle Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular
Santos-Júnior, Adilson
Agentes anti-hipertensivos
Bloqueador de canal de cálcio
Docking molecular
Antihypertensive Agents
Calcium Channel Blocker
Docking Molecular
title_short Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular
title_full Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular
title_fullStr Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular
title_full_unstemmed Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular
title_sort Comparation of the vascular calcium channel blockade promote by verapamil or nifedipine via docking molecular
author Santos-Júnior, Adilson
author_facet Santos-Júnior, Adilson
Oliveira, Clara
Canto, Marcus
Silva, Joelmir
author_role author
author2 Oliveira, Clara
Canto, Marcus
Silva, Joelmir
author2_role author
author
author
dc.contributor.author.fl_str_mv Santos-Júnior, Adilson
Oliveira, Clara
Canto, Marcus
Silva, Joelmir
dc.subject.por.fl_str_mv Agentes anti-hipertensivos
Bloqueador de canal de cálcio
Docking molecular
Antihypertensive Agents
Calcium Channel Blocker
Docking Molecular
topic Agentes anti-hipertensivos
Bloqueador de canal de cálcio
Docking molecular
Antihypertensive Agents
Calcium Channel Blocker
Docking Molecular
description Cardiovascular diseases are mainly investigated due to risks and prevalence at world. Thereby, research new treatments is a process continuous. Nowadays, the docking molecular analyses are performed to understand relation into structure-function of pharmacology site and its binding protein-ligand, consequently the exactly pharmacological mechanism. The aim of this study was to compare the blockade of calcium voltage-dependent channel promote by verapamil and nifedipine with docking molecular analyses. The experiments were realized with Dockthor and the analyses with Chimera program. The affinity energies were compared by GraphPad Prism program, with t-Test, when values of p < 0.05 were significant. The results showed that the verapamil affinity was better than nifedipine (p < 0.0001). The simulation of configurating for each ligand on channel were different, but both blocking the channel pore, that’s prevent calcium influx in the cell. Those data could be useful to compare the prospection of news drugs be able blocker the calcium channel.
publishDate 2022
dc.date.none.fl_str_mv 2022-12-22
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://afmo.emnuvens.com.br/afmo/article/view/187
10.56102/afmo.2022.187
url https://afmo.emnuvens.com.br/afmo/article/view/187
identifier_str_mv 10.56102/afmo.2022.187
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv https://afmo.emnuvens.com.br/afmo/article/view/187/108
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 Faculdade de Medicina de Olinda
publisher.none.fl_str_mv Faculdade de Medicina de Olinda
dc.source.none.fl_str_mv ANNALS OF OLINDA MEDICAL SCHOOL; Vol. 1 No. 7 (2022); 14-18
Anais da Faculdade de Medicina de Olinda; v. 1 n. 7 (2022); 14-18
2674-8487
2595-1734
reponame:Anais da Faculdade de Medicina de Olinda (Online)
instname:Faculdade de Medicina de Olinda (FMO)
instacron:FMO
instname_str Faculdade de Medicina de Olinda (FMO)
instacron_str FMO
institution FMO
reponame_str Anais da Faculdade de Medicina de Olinda (Online)
collection Anais da Faculdade de Medicina de Olinda (Online)
repository.name.fl_str_mv Anais da Faculdade de Medicina de Olinda (Online) - Faculdade de Medicina de Olinda (FMO)
repository.mail.fl_str_mv anaisfmo@fmo.edu.br
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