Computational bases study for complexes containing Cd (II) and biological evaluation in silico

Detalhes bibliográficos
Autor(a) principal: Bastos, Ruan Sousa
Data de Publicação: 2021
Outros Autores: Araujo, Joabe Lima, Ferreira, Maria de Lourde de Aguiar Silva, Silva, Welson de Freitas, Passos, Ionara Nayana Gomes, Lima, Francisco das Chagas Alves, Rocha, Jefferson Almeida
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Research, Society and Development
Texto Completo: https://rsdjournal.org/index.php/rsd/article/view/11966
Resumo: Computational chemistry only gained international recognition after making a significant contribution to the scientific advances that resulted in Nobel prizes. With the technological evolution of the last decades, software was created with the aim of studying, investigating and understanding chemical processes at the molecular level of experimental studies. This promoted research agility and reduced costs with laboratory work. In this work, 5 different sets of computational bases were studied: STO-3G, LAN2DZ, SDD, 3-21G and DGDZVP, using the GaussView 5 and Gaussian 09w software with the DFT and B3LYP functional hybrid method. The distance and angle parameters of the di-u-chloro-bis complex [chlorine (4,7-dimethyl-1,10-phenanthroline) cadmium (II)] were obtained. The RMSD values obtained for each of the bases were observed. Molecular docking test was performed for each base, to verify which one had better parameters. It was noted in this study that the set of SDD bases presented the best results in the tests, being classified as the most suitable for studies of structures containing the element cadmium in its composition.
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spelling Computational bases study for complexes containing Cd (II) and biological evaluation in silicoEstudio de bases computacionales para complejos que contienen Cd y evaluación biológica in silicoEstudo de bases computacionais para complexos contendo Cd (II) e avaliação biologica in silicoCadmiumIn SilicoComputational basis set.CadmioIn SilicoBases computacionales.CádmioIn SilicoBases computacionais.Computational chemistry only gained international recognition after making a significant contribution to the scientific advances that resulted in Nobel prizes. With the technological evolution of the last decades, software was created with the aim of studying, investigating and understanding chemical processes at the molecular level of experimental studies. This promoted research agility and reduced costs with laboratory work. In this work, 5 different sets of computational bases were studied: STO-3G, LAN2DZ, SDD, 3-21G and DGDZVP, using the GaussView 5 and Gaussian 09w software with the DFT and B3LYP functional hybrid method. The distance and angle parameters of the di-u-chloro-bis complex [chlorine (4,7-dimethyl-1,10-phenanthroline) cadmium (II)] were obtained. The RMSD values obtained for each of the bases were observed. Molecular docking test was performed for each base, to verify which one had better parameters. It was noted in this study that the set of SDD bases presented the best results in the tests, being classified as the most suitable for studies of structures containing the element cadmium in its composition.La química computacional solo ganó reconocimiento internacional después de hacer una contribución significativa a los avances científicos que resultaron en premios Nobel. Con la evolución tecnológica de las últimas décadas, se creó un software con el objetivo de estudiar, investigar y comprender procesos químicos a nivel molecular de estudios experimentales. Esto promovió la agilidad de la investigación y redujo los costos con el trabajo de laboratorio. En este trabajo se estudiaron 5 conjuntos diferentes de bases computacionales: STO-3G, LAN2DZ, SDD, 3-21G y DGDZVP, utilizando el software GaussView 5 y Gaussian 09w con el método híbrido funcional DFT y B3LYP. Se obtuvieron los parámetros de distancia y ángulo del complejo di-u-cloro-bis [cloro (4,7-dimetil-1,10-fenantrolina) cadmio (II)]. Se observaron los valores de RMSD obtenidos para cada una de las bases. Se realizó prueba de acoplamiento molecular para cada base, para verificar cuál tenía mejores parámetros. En este estudio se observó que el conjunto de bases SDD presentó los mejores resultados en las pruebas, siendo clasificado como el más adecuado para estudios de estructuras que contienen el elemento cadmio en su composición.A química computacional só ganhou reconhecimento internacional depois de contribuir significativamente para os avanços científicos que resultaram em prêmios Nobel. Com a evolução tecnológica das últimas décadas softwares foram criados com o objetivo de estudar, investigar e compreender os processos químicos a nível molecular de estudos experimentais. Isso promoveu agilidade nas pesquisas e reduziu custos com trabalhos laboratoriais. Neste trabalho foram estudados 5 diferentes conjuntos de bases computacionais: STO-3G, LAN2DZ, SDD, 3-21G e DGDZVP, utilizando o software GaussView 5 e Gaussian 09w com o método DFT e B3LYP híbrido funcional. Foram obtidos os parâmetros de distância e ângulo do complexo di-u-cloro-bis [cloro (4,7-dimetil-1,10-fenantrolina) cádmio (II)]. Observou-se os valores de RMSD obtidos para cada uma das bases. Teste de docking molecular foi realizado para cada base, para verificar qual apresentava melhores parâmetros. Notou-se neste estudo que o conjunto de bases SDD apresentou os melhores resultados nos testes, sendo classificado como o mais adequado para estudos de estruturas contendo o elemento cádmio em sua composição.Research, Society and Development2021-01-23info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/1196610.33448/rsd-v10i1.11966Research, Society and Development; Vol. 10 No. 1; e45110111966Research, Society and Development; Vol. 10 Núm. 1; e45110111966Research, Society and Development; v. 10 n. 1; e451101119662525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIenghttps://rsdjournal.org/index.php/rsd/article/view/11966/10711Copyright (c) 2021 Ruan Sousa Bastos; Joabe Lima Araujo; Maria de Lourde de Aguiar Silva Ferreira; Welson de Freitas Silva; Ionara Nayana Gomes Passos; Francisco das Chagas Alves Lima; Jefferson Almeida Rochahttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessBastos, Ruan SousaAraujo, Joabe LimaFerreira, Maria de Lourde de Aguiar SilvaSilva, Welson de FreitasPassos, Ionara Nayana GomesLima, Francisco das Chagas AlvesRocha, Jefferson Almeida2021-02-20T21:19:23Zoai:ojs.pkp.sfu.ca:article/11966Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:33:39.853036Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false
dc.title.none.fl_str_mv Computational bases study for complexes containing Cd (II) and biological evaluation in silico
Estudio de bases computacionales para complejos que contienen Cd y evaluación biológica in silico
Estudo de bases computacionais para complexos contendo Cd (II) e avaliação biologica in silico
title Computational bases study for complexes containing Cd (II) and biological evaluation in silico
spellingShingle Computational bases study for complexes containing Cd (II) and biological evaluation in silico
Bastos, Ruan Sousa
Cadmium
In Silico
Computational basis set.
Cadmio
In Silico
Bases computacionales.
Cádmio
In Silico
Bases computacionais.
title_short Computational bases study for complexes containing Cd (II) and biological evaluation in silico
title_full Computational bases study for complexes containing Cd (II) and biological evaluation in silico
title_fullStr Computational bases study for complexes containing Cd (II) and biological evaluation in silico
title_full_unstemmed Computational bases study for complexes containing Cd (II) and biological evaluation in silico
title_sort Computational bases study for complexes containing Cd (II) and biological evaluation in silico
author Bastos, Ruan Sousa
author_facet Bastos, Ruan Sousa
Araujo, Joabe Lima
Ferreira, Maria de Lourde de Aguiar Silva
Silva, Welson de Freitas
Passos, Ionara Nayana Gomes
Lima, Francisco das Chagas Alves
Rocha, Jefferson Almeida
author_role author
author2 Araujo, Joabe Lima
Ferreira, Maria de Lourde de Aguiar Silva
Silva, Welson de Freitas
Passos, Ionara Nayana Gomes
Lima, Francisco das Chagas Alves
Rocha, Jefferson Almeida
author2_role author
author
author
author
author
author
dc.contributor.author.fl_str_mv Bastos, Ruan Sousa
Araujo, Joabe Lima
Ferreira, Maria de Lourde de Aguiar Silva
Silva, Welson de Freitas
Passos, Ionara Nayana Gomes
Lima, Francisco das Chagas Alves
Rocha, Jefferson Almeida
dc.subject.por.fl_str_mv Cadmium
In Silico
Computational basis set.
Cadmio
In Silico
Bases computacionales.
Cádmio
In Silico
Bases computacionais.
topic Cadmium
In Silico
Computational basis set.
Cadmio
In Silico
Bases computacionales.
Cádmio
In Silico
Bases computacionais.
description Computational chemistry only gained international recognition after making a significant contribution to the scientific advances that resulted in Nobel prizes. With the technological evolution of the last decades, software was created with the aim of studying, investigating and understanding chemical processes at the molecular level of experimental studies. This promoted research agility and reduced costs with laboratory work. In this work, 5 different sets of computational bases were studied: STO-3G, LAN2DZ, SDD, 3-21G and DGDZVP, using the GaussView 5 and Gaussian 09w software with the DFT and B3LYP functional hybrid method. The distance and angle parameters of the di-u-chloro-bis complex [chlorine (4,7-dimethyl-1,10-phenanthroline) cadmium (II)] were obtained. The RMSD values obtained for each of the bases were observed. Molecular docking test was performed for each base, to verify which one had better parameters. It was noted in this study that the set of SDD bases presented the best results in the tests, being classified as the most suitable for studies of structures containing the element cadmium in its composition.
publishDate 2021
dc.date.none.fl_str_mv 2021-01-23
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/11966
10.33448/rsd-v10i1.11966
url https://rsdjournal.org/index.php/rsd/article/view/11966
identifier_str_mv 10.33448/rsd-v10i1.11966
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://rsdjournal.org/index.php/rsd/article/view/11966/10711
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. 10 No. 1; e45110111966
Research, Society and Development; Vol. 10 Núm. 1; e45110111966
Research, Society and Development; v. 10 n. 1; e45110111966
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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