Electronic descriptors for the antimalarial activity of sulfonamides

Detalhes bibliográficos
Autor(a) principal: Nicoleti, Nélio H.
Data de Publicação: 2016
Outros Autores: Batagin-Neto, Augusto [UNESP], Lavarda, Francisco C. [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1007/s00044-016-1596-9
http://hdl.handle.net/11449/172977
Resumo: As an interesting class of materials for designing new antimalarial drugs, sulfonamides have shown potential for several pharmacological applications. In this study, multivariate data analyses were employed to correlate the antimalarial activity reported for a group of sulfonamide derivatives with electronic structure descriptors obtained through quantum mechanical calculations. A simple classification rule based on a discriminant function was obtained, which is able to correctly classify 94 % of the compounds as active or non-active. The obtained function combines only two electronic descriptors and provides valuable insights into the design of new derivatives with improved antimalarial potency, as well as identifies possible active sites on the structure of sulfonamides.
id UNSP_b4bb95bd9976247d996f3b6cdce699c7
oai_identifier_str oai:repositorio.unesp.br:11449/172977
network_acronym_str UNSP
network_name_str Repositório Institucional da UNESP
repository_id_str 2946
spelling Electronic descriptors for the antimalarial activity of sulfonamidesAntimalarialElectronic structure calculationsQuantitative structure–activity relationshipSulfonamidesAs an interesting class of materials for designing new antimalarial drugs, sulfonamides have shown potential for several pharmacological applications. In this study, multivariate data analyses were employed to correlate the antimalarial activity reported for a group of sulfonamide derivatives with electronic structure descriptors obtained through quantum mechanical calculations. A simple classification rule based on a discriminant function was obtained, which is able to correctly classify 94 % of the compounds as active or non-active. The obtained function combines only two electronic descriptors and provides valuable insights into the design of new derivatives with improved antimalarial potency, as well as identifies possible active sites on the structure of sulfonamides.Federal Institute of Education Science and Technology of São PauloCampus Experimental de Itapeva UNESP - Univ Estadual PaulistaDepartamento de Física Faculdade de Ciências UNESP - Univ Estadual PaulistaCampus Experimental de Itapeva UNESP - Univ Estadual PaulistaDepartamento de Física Faculdade de Ciências UNESP - Univ Estadual PaulistaScience and Technology of São PauloUniversidade Estadual Paulista (Unesp)Nicoleti, Nélio H.Batagin-Neto, Augusto [UNESP]Lavarda, Francisco C. [UNESP]2018-12-11T17:02:58Z2018-12-11T17:02:58Z2016-08-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article1630-1638application/pdfhttp://dx.doi.org/10.1007/s00044-016-1596-9Medicinal Chemistry Research, v. 25, n. 8, p. 1630-1638, 2016.1554-81201054-2523http://hdl.handle.net/11449/17297710.1007/s00044-016-1596-92-s2.0-849697666442-s2.0-84969766644.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMedicinal Chemistry Research0,422info:eu-repo/semantics/openAccess2023-12-11T06:14:52Zoai:repositorio.unesp.br:11449/172977Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T20:01:59.336493Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Electronic descriptors for the antimalarial activity of sulfonamides
title Electronic descriptors for the antimalarial activity of sulfonamides
spellingShingle Electronic descriptors for the antimalarial activity of sulfonamides
Nicoleti, Nélio H.
Antimalarial
Electronic structure calculations
Quantitative structure–activity relationship
Sulfonamides
title_short Electronic descriptors for the antimalarial activity of sulfonamides
title_full Electronic descriptors for the antimalarial activity of sulfonamides
title_fullStr Electronic descriptors for the antimalarial activity of sulfonamides
title_full_unstemmed Electronic descriptors for the antimalarial activity of sulfonamides
title_sort Electronic descriptors for the antimalarial activity of sulfonamides
author Nicoleti, Nélio H.
author_facet Nicoleti, Nélio H.
Batagin-Neto, Augusto [UNESP]
Lavarda, Francisco C. [UNESP]
author_role author
author2 Batagin-Neto, Augusto [UNESP]
Lavarda, Francisco C. [UNESP]
author2_role author
author
dc.contributor.none.fl_str_mv Science and Technology of São Paulo
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Nicoleti, Nélio H.
Batagin-Neto, Augusto [UNESP]
Lavarda, Francisco C. [UNESP]
dc.subject.por.fl_str_mv Antimalarial
Electronic structure calculations
Quantitative structure–activity relationship
Sulfonamides
topic Antimalarial
Electronic structure calculations
Quantitative structure–activity relationship
Sulfonamides
description As an interesting class of materials for designing new antimalarial drugs, sulfonamides have shown potential for several pharmacological applications. In this study, multivariate data analyses were employed to correlate the antimalarial activity reported for a group of sulfonamide derivatives with electronic structure descriptors obtained through quantum mechanical calculations. A simple classification rule based on a discriminant function was obtained, which is able to correctly classify 94 % of the compounds as active or non-active. The obtained function combines only two electronic descriptors and provides valuable insights into the design of new derivatives with improved antimalarial potency, as well as identifies possible active sites on the structure of sulfonamides.
publishDate 2016
dc.date.none.fl_str_mv 2016-08-01
2018-12-11T17:02:58Z
2018-12-11T17:02:58Z
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/10.1007/s00044-016-1596-9
Medicinal Chemistry Research, v. 25, n. 8, p. 1630-1638, 2016.
1554-8120
1054-2523
http://hdl.handle.net/11449/172977
10.1007/s00044-016-1596-9
2-s2.0-84969766644
2-s2.0-84969766644.pdf
url http://dx.doi.org/10.1007/s00044-016-1596-9
http://hdl.handle.net/11449/172977
identifier_str_mv Medicinal Chemistry Research, v. 25, n. 8, p. 1630-1638, 2016.
1554-8120
1054-2523
10.1007/s00044-016-1596-9
2-s2.0-84969766644
2-s2.0-84969766644.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Medicinal Chemistry Research
0,422
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 1630-1638
application/pdf
dc.source.none.fl_str_mv Scopus
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_ 1808129151859687424