DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES

Detalhes bibliográficos
Autor(a) principal: Avarand,Sadaf
Data de Publicação: 2018
Outros Autores: Morsali,Ali, Heravi,Mohammad M., Beyramabadi,S. Ali
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100049
Resumo: Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug tirapazamine with pristine, COOH and COCl functionalized carbon nanotube (NT, NTCOOH and NTCOCl) have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of drug tirapazamine with NTCOOH has more binding energy than NTCOCl and NT, so NTCOOH can act as a favorable system for tirapazamine drug delivery within biological and chemical systems (noncovalent). NTCOOH and NTCOCl can bond to the amino group of tirapazamine through OH (COOH mechanism) and Cl (COCl mechanism) groups, respectively. The activation parameters of two pathways were calculated and compared with each other. The activation parameters related to COOH mechanism are higher than those related to COCl mechanism and therefore COCl mechanism is suitable for covalent functionalization. These results could be generalized to other similar drugs.
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spelling DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBEStirapazaminequantum molecular descriptorsfunctionalized carbon nanotubescovalent and noncovalent functionalizationreaction mechanismsUsing density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug tirapazamine with pristine, COOH and COCl functionalized carbon nanotube (NT, NTCOOH and NTCOCl) have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of drug tirapazamine with NTCOOH has more binding energy than NTCOCl and NT, so NTCOOH can act as a favorable system for tirapazamine drug delivery within biological and chemical systems (noncovalent). NTCOOH and NTCOCl can bond to the amino group of tirapazamine through OH (COOH mechanism) and Cl (COCl mechanism) groups, respectively. The activation parameters of two pathways were calculated and compared with each other. The activation parameters related to COOH mechanism are higher than those related to COCl mechanism and therefore COCl mechanism is suitable for covalent functionalization. These results could be generalized to other similar drugs.Sociedade Brasileira de Química2018-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100049Química Nova v.41 n.1 2018reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170155info:eu-repo/semantics/openAccessAvarand,SadafMorsali,AliHeravi,Mohammad M.Beyramabadi,S. Alieng2018-02-16T00:00:00Zoai:scielo:S0100-40422018000100049Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2018-02-16T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
title DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
spellingShingle DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
Avarand,Sadaf
tirapazamine
quantum molecular descriptors
functionalized carbon nanotubes
covalent and noncovalent functionalization
reaction mechanisms
title_short DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
title_full DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
title_fullStr DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
title_full_unstemmed DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
title_sort DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
author Avarand,Sadaf
author_facet Avarand,Sadaf
Morsali,Ali
Heravi,Mohammad M.
Beyramabadi,S. Ali
author_role author
author2 Morsali,Ali
Heravi,Mohammad M.
Beyramabadi,S. Ali
author2_role author
author
author
dc.contributor.author.fl_str_mv Avarand,Sadaf
Morsali,Ali
Heravi,Mohammad M.
Beyramabadi,S. Ali
dc.subject.por.fl_str_mv tirapazamine
quantum molecular descriptors
functionalized carbon nanotubes
covalent and noncovalent functionalization
reaction mechanisms
topic tirapazamine
quantum molecular descriptors
functionalized carbon nanotubes
covalent and noncovalent functionalization
reaction mechanisms
description Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug tirapazamine with pristine, COOH and COCl functionalized carbon nanotube (NT, NTCOOH and NTCOCl) have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of drug tirapazamine with NTCOOH has more binding energy than NTCOCl and NT, so NTCOOH can act as a favorable system for tirapazamine drug delivery within biological and chemical systems (noncovalent). NTCOOH and NTCOCl can bond to the amino group of tirapazamine through OH (COOH mechanism) and Cl (COCl mechanism) groups, respectively. The activation parameters of two pathways were calculated and compared with each other. The activation parameters related to COOH mechanism are higher than those related to COCl mechanism and therefore COCl mechanism is suitable for covalent functionalization. These results could be generalized to other similar drugs.
publishDate 2018
dc.date.none.fl_str_mv 2018-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100049
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100049
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170155
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.41 n.1 2018
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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