SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.21577/0100-4042.20170681 http://hdl.handle.net/11449/210371 |
Resumo: | In the present work, a silver(I) complex with the antimycobacterial drug isoniazid (inh) is described. Elemental and thermogravimetric analyses confirmed a 1:1 metal:ligand ratio for the silver-isoniazid (Ag-inh) complex with molecular composition AgC6H7N3O center dot NO3. Infrared (IR) analysis suggests a bidentate coordination of isoniazid to silver by the nitrogen of the NH2 group and by the oxygen of the C=O group, and also confirms the presence of free nitrate anion. Coordination by the NH2 group was reinforced by NMR measurements. Computational simulations using the density functional theory (DFT) reinforced that the ligand coordinates to the silver atom by the NH2 and C=O groups. The silver complex presented a minimal inhibitory concentration (MIC90) of 0.78 mu g/mL against the standard Mycobacterium tuberculosis strain H37Rv. The data reported herein warrants further investigation on Ag-inh complex as a potential agent against tuberculosis. |
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SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEXmetallodrugsbioinorganic chemistrymolecular modelingMycobacterium tuberculosisantibacterial assaysIn the present work, a silver(I) complex with the antimycobacterial drug isoniazid (inh) is described. Elemental and thermogravimetric analyses confirmed a 1:1 metal:ligand ratio for the silver-isoniazid (Ag-inh) complex with molecular composition AgC6H7N3O center dot NO3. Infrared (IR) analysis suggests a bidentate coordination of isoniazid to silver by the nitrogen of the NH2 group and by the oxygen of the C=O group, and also confirms the presence of free nitrate anion. Coordination by the NH2 group was reinforced by NMR measurements. Computational simulations using the density functional theory (DFT) reinforced that the ligand coordinates to the silver atom by the NH2 and C=O groups. The silver complex presented a minimal inhibitory concentration (MIC90) of 0.78 mu g/mL against the standard Mycobacterium tuberculosis strain H37Rv. The data reported herein warrants further investigation on Ag-inh complex as a potential agent against tuberculosis.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Univ Araraquara, BR-14801320 Araraquara, SP, BrazilUniv Estadual Paulista, Inst Quim, Dept Quim Analit Fis Quim & Inorgan, BR-14800900 Araraquara, SP, BrazilUniv Estadual Paulista, Fac Ciencias Farmaceut, Dept Ciencias Biol, BR-14800903 Araraquara, SP, BrazilUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, BrazilUniv Fed Tocantins, Campus Gurupi, Gurupi, TO, BrazilUniv Estadual Paulista, Inst Quim, Dept Quim Analit Fis Quim & Inorgan, BR-14800900 Araraquara, SP, BrazilUniv Estadual Paulista, Fac Ciencias Farmaceut, Dept Ciencias Biol, BR-14800903 Araraquara, SP, BrazilFAPESP: 2015/20882-3FAPESP: 2017/11570-3FAPESP: 2018/12062-4FAPESP: 2013/08293-7FAPESP: 2017/11485-6CAPES: 001Soc Brasileira QuimicaUniv AraraquaraUniversidade Estadual Paulista (Unesp)Universidade Estadual de Campinas (UNICAMP)Univ Fed TocantinsParis Junior, Jose AlbertoCavicchioli, Mauricio [UNESP]Amaral Machado, Rachel Temperani [UNESP]Pavan, Fernando [UNESP]Nakahata, Douglas HidekiCorbi, Pedro PauloFerreira Costa, Adao MarcosPereira, Douglas HenriqueMassabni, Antonio Carlos2021-06-25T15:06:18Z2021-06-25T15:06:18Z2021-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article278-283application/pdfhttp://dx.doi.org/10.21577/0100-4042.20170681Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 44, n. 3, p. 278-283, 2021.0100-4042http://hdl.handle.net/11449/21037110.21577/0100-4042.20170681S0100-40422021000300278WOS:000655052000003S0100-40422021000300278.pdfWeb of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengQuimica Novainfo:eu-repo/semantics/openAccess2024-01-23T07:06:53Zoai:repositorio.unesp.br:11449/210371Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-01-23T07:06:53Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX |
title |
SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX |
spellingShingle |
SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX Paris Junior, Jose Alberto metallodrugs bioinorganic chemistry molecular modeling Mycobacterium tuberculosis antibacterial assays |
title_short |
SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX |
title_full |
SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX |
title_fullStr |
SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX |
title_full_unstemmed |
SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX |
title_sort |
SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX |
author |
Paris Junior, Jose Alberto |
author_facet |
Paris Junior, Jose Alberto Cavicchioli, Mauricio [UNESP] Amaral Machado, Rachel Temperani [UNESP] Pavan, Fernando [UNESP] Nakahata, Douglas Hideki Corbi, Pedro Paulo Ferreira Costa, Adao Marcos Pereira, Douglas Henrique Massabni, Antonio Carlos |
author_role |
author |
author2 |
Cavicchioli, Mauricio [UNESP] Amaral Machado, Rachel Temperani [UNESP] Pavan, Fernando [UNESP] Nakahata, Douglas Hideki Corbi, Pedro Paulo Ferreira Costa, Adao Marcos Pereira, Douglas Henrique Massabni, Antonio Carlos |
author2_role |
author author author author author author author author |
dc.contributor.none.fl_str_mv |
Univ Araraquara Universidade Estadual Paulista (Unesp) Universidade Estadual de Campinas (UNICAMP) Univ Fed Tocantins |
dc.contributor.author.fl_str_mv |
Paris Junior, Jose Alberto Cavicchioli, Mauricio [UNESP] Amaral Machado, Rachel Temperani [UNESP] Pavan, Fernando [UNESP] Nakahata, Douglas Hideki Corbi, Pedro Paulo Ferreira Costa, Adao Marcos Pereira, Douglas Henrique Massabni, Antonio Carlos |
dc.subject.por.fl_str_mv |
metallodrugs bioinorganic chemistry molecular modeling Mycobacterium tuberculosis antibacterial assays |
topic |
metallodrugs bioinorganic chemistry molecular modeling Mycobacterium tuberculosis antibacterial assays |
description |
In the present work, a silver(I) complex with the antimycobacterial drug isoniazid (inh) is described. Elemental and thermogravimetric analyses confirmed a 1:1 metal:ligand ratio for the silver-isoniazid (Ag-inh) complex with molecular composition AgC6H7N3O center dot NO3. Infrared (IR) analysis suggests a bidentate coordination of isoniazid to silver by the nitrogen of the NH2 group and by the oxygen of the C=O group, and also confirms the presence of free nitrate anion. Coordination by the NH2 group was reinforced by NMR measurements. Computational simulations using the density functional theory (DFT) reinforced that the ligand coordinates to the silver atom by the NH2 and C=O groups. The silver complex presented a minimal inhibitory concentration (MIC90) of 0.78 mu g/mL against the standard Mycobacterium tuberculosis strain H37Rv. The data reported herein warrants further investigation on Ag-inh complex as a potential agent against tuberculosis. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-06-25T15:06:18Z 2021-06-25T15:06:18Z 2021-01-01 |
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.uri.fl_str_mv |
http://dx.doi.org/10.21577/0100-4042.20170681 Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 44, n. 3, p. 278-283, 2021. 0100-4042 http://hdl.handle.net/11449/210371 10.21577/0100-4042.20170681 S0100-40422021000300278 WOS:000655052000003 S0100-40422021000300278.pdf |
url |
http://dx.doi.org/10.21577/0100-4042.20170681 http://hdl.handle.net/11449/210371 |
identifier_str_mv |
Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 44, n. 3, p. 278-283, 2021. 0100-4042 10.21577/0100-4042.20170681 S0100-40422021000300278 WOS:000655052000003 S0100-40422021000300278.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Quimica Nova |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
278-283 application/pdf |
dc.publisher.none.fl_str_mv |
Soc Brasileira Quimica |
publisher.none.fl_str_mv |
Soc Brasileira Quimica |
dc.source.none.fl_str_mv |
Web of Science reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1799965703402422272 |