2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity

Detalhes bibliográficos
Autor(a) principal: Freitas, Humberto Fonseca de
Data de Publicação: 2012
Outros Autores: Castilho, Marcelo Santos
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/15667
Resumo: Texto completo: acesso restrito. p. 252-265
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spelling Freitas, Humberto Fonseca deCastilho, Marcelo SantosFreitas, Humberto Fonseca deCastilho, Marcelo Santos2014-08-21T19:29:45Z20121573-4064http://repositorio.ufba.br/ri/handle/ri/15667v. 8, n. 2Texto completo: acesso restrito. p. 252-265Malaria, one of the most widespread and deadly infectious diseases continues to kill over 1 million people every year. This scenario is getting even worse as P. falciparum develops resistance to existing drugs. Thus, there is an imperative need for novel and more effective antimalarials. Farnesyltransferase (PFT) appears to be a promising therapeutic target to development of antimalarial drugs and many analogs of PFT inhibitors have proved active against P. falciparum. In order to shed some light on the structure-activity relationships of 192 tetrahydroquinoline and ethylenediamine derivatives that are active against P.falciparum, exploratory analysis as well as classical and hologram QSAR strategies were employed. No global QSAR could be developed for the whole dataset, instead local QSAR models were developed for 118 compounds (classical QSAR r2=0.78, q2=0.75, r2 pred= 0.77 with 2 PCs; HQSAR r2=0.82, q2=0.72, r2 pred= 0.79 with 3 PCs) and 74 compounds (r2=0.79, q2=0.74, r2 pred= 0.57 with 2PCs; r2=0.86, q2=0.77, r2 pred= 0.75 with 4 PCs) using partial least square (PLS) regression. Furthermore, the careful and integrated analysis of contribution maps and regression vector suggest that these inhibitors might have dissimilar requirements to their biological activity.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-08-20T11:51:01Z No. of bitstreams: 1 Humberto Fonseca de Freitas.pdf: 556240 bytes, checksum: d1491bd9d1591f5a5797aaafcc8fcf3b (MD5)Approved for entry into archive by Patricia Barroso (pbarroso@ufba.br) on 2014-08-21T19:29:45Z (GMT) No. of bitstreams: 1 Humberto Fonseca de Freitas.pdf: 556240 bytes, checksum: d1491bd9d1591f5a5797aaafcc8fcf3b (MD5)Made available in DSpace on 2014-08-21T19:29:45Z (GMT). No. of bitstreams: 1 Humberto Fonseca de Freitas.pdf: 556240 bytes, checksum: d1491bd9d1591f5a5797aaafcc8fcf3b (MD5) Previous issue date: 2012http://dx.doi.org/ 10.2174/157340612800493575reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAAntimalarial activityChemometric analysisClassical 2D QSAREthylenediamineHologram QSARTetrahydroquinolineQSARFarnesyltransferaseAntimalarial drugs2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial ActivityMedicinal Chemistryinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINALHumberto Fonseca de Freitas.pdfHumberto Fonseca de Freitas.pdfapplication/pdf556240https://repositorio.ufba.br/bitstream/ri/15667/1/Humberto%20Fonseca%20de%20Freitas.pdfd1491bd9d1591f5a5797aaafcc8fcf3bMD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/15667/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52TEXTHumberto Fonseca de Freitas.pdf.txtHumberto Fonseca de Freitas.pdf.txtExtracted texttext/plain56266https://repositorio.ufba.br/bitstream/ri/15667/3/Humberto%20Fonseca%20de%20Freitas.pdf.txt39884758cbb7f7067e5ee6695bc65b7fMD53ri/156672022-07-05 14:03:30.851oai:repositorio.ufba.br:ri/15667VGVybW8gZGUgTGljZW7vv71hLCBu77+9byBleGNsdXNpdm8sIHBhcmEgbyBkZXDvv71zaXRvIG5vIFJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVRkJBLgoKIFBlbG8gcHJvY2Vzc28gZGUgc3VibWlzc++/vW8gZGUgZG9jdW1lbnRvcywgbyBhdXRvciBvdSBzZXUgcmVwcmVzZW50YW50ZSBsZWdhbCwgYW8gYWNlaXRhciAKZXNzZSB0ZXJtbyBkZSBsaWNlbu+/vWEsIGNvbmNlZGUgYW8gUmVwb3NpdO+/vXJpbyBJbnN0aXR1Y2lvbmFsIGRhIFVuaXZlcnNpZGFkZSBGZWRlcmFsIGRhIEJhaGlhIApvIGRpcmVpdG8gZGUgbWFudGVyIHVtYSBj77+9cGlhIGVtIHNldSByZXBvc2l077+9cmlvIGNvbSBhIGZpbmFsaWRhZGUsIHByaW1laXJhLCBkZSBwcmVzZXJ2Ye+/ve+/vW8uIApFc3NlcyB0ZXJtb3MsIG7vv71vIGV4Y2x1c2l2b3MsIG1hbnTvv71tIG9zIGRpcmVpdG9zIGRlIGF1dG9yL2NvcHlyaWdodCwgbWFzIGVudGVuZGUgbyBkb2N1bWVudG8gCmNvbW8gcGFydGUgZG8gYWNlcnZvIGludGVsZWN0dWFsIGRlc3NhIFVuaXZlcnNpZGFkZS4KCiBQYXJhIG9zIGRvY3VtZW50b3MgcHVibGljYWRvcyBjb20gcmVwYXNzZSBkZSBkaXJlaXRvcyBkZSBkaXN0cmlidWnvv73vv71vLCBlc3NlIHRlcm1vIGRlIGxpY2Vu77+9YSAKZW50ZW5kZSBxdWU6CgogTWFudGVuZG8gb3MgZGlyZWl0b3MgYXV0b3JhaXMsIHJlcGFzc2Fkb3MgYSB0ZXJjZWlyb3MsIGVtIGNhc28gZGUgcHVibGljYe+/ve+/vWVzLCBvIHJlcG9zaXTvv71yaW8KcG9kZSByZXN0cmluZ2lyIG8gYWNlc3NvIGFvIHRleHRvIGludGVncmFsLCBtYXMgbGliZXJhIGFzIGluZm9ybWHvv73vv71lcyBzb2JyZSBvIGRvY3VtZW50bwooTWV0YWRhZG9zIGVzY3JpdGl2b3MpLgoKIERlc3RhIGZvcm1hLCBhdGVuZGVuZG8gYW9zIGFuc2Vpb3MgZGVzc2EgdW5pdmVyc2lkYWRlIGVtIG1hbnRlciBzdWEgcHJvZHXvv73vv71vIGNpZW5077+9ZmljYSBjb20gCmFzIHJlc3Ryae+/ve+/vWVzIGltcG9zdGFzIHBlbG9zIGVkaXRvcmVzIGRlIHBlcmnvv71kaWNvcy4KCiBQYXJhIGFzIHB1YmxpY2Hvv73vv71lcyBzZW0gaW5pY2lhdGl2YXMgcXVlIHNlZ3VlbSBhIHBvbO+/vXRpY2EgZGUgQWNlc3NvIEFiZXJ0bywgb3MgZGVw77+9c2l0b3MgCmNvbXB1bHPvv71yaW9zIG5lc3NlIHJlcG9zaXTvv71yaW8gbWFudO+/vW0gb3MgZGlyZWl0b3MgYXV0b3JhaXMsIG1hcyBtYW5077+9bSBhY2Vzc28gaXJyZXN0cml0byAKYW8gbWV0YWRhZG9zIGUgdGV4dG8gY29tcGxldG8uIEFzc2ltLCBhIGFjZWl0Ye+/ve+/vW8gZGVzc2UgdGVybW8gbu+/vW8gbmVjZXNzaXRhIGRlIGNvbnNlbnRpbWVudG8KIHBvciBwYXJ0ZSBkZSBhdXRvcmVzL2RldGVudG9yZXMgZG9zIGRpcmVpdG9zLCBwb3IgZXN0YXJlbSBlbSBpbmljaWF0aXZhcyBkZSBhY2Vzc28gYWJlcnRvLgo=Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:30Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
dc.title.alternative.pt_BR.fl_str_mv Medicinal Chemistry
title 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
spellingShingle 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
Freitas, Humberto Fonseca de
Antimalarial activity
Chemometric analysis
Classical 2D QSAR
Ethylenediamine
Hologram QSAR
Tetrahydroquinoline
QSAR
Farnesyltransferase
Antimalarial drugs
title_short 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
title_full 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
title_fullStr 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
title_full_unstemmed 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
title_sort 2D Chemometrics Analyses of Tetrahydroquinoline and Ethylenediamine Derivatives with Antimalarial Activity
author Freitas, Humberto Fonseca de
author_facet Freitas, Humberto Fonseca de
Castilho, Marcelo Santos
author_role author
author2 Castilho, Marcelo Santos
author2_role author
dc.contributor.author.fl_str_mv Freitas, Humberto Fonseca de
Castilho, Marcelo Santos
Freitas, Humberto Fonseca de
Castilho, Marcelo Santos
dc.subject.por.fl_str_mv Antimalarial activity
Chemometric analysis
Classical 2D QSAR
Ethylenediamine
Hologram QSAR
Tetrahydroquinoline
QSAR
Farnesyltransferase
Antimalarial drugs
topic Antimalarial activity
Chemometric analysis
Classical 2D QSAR
Ethylenediamine
Hologram QSAR
Tetrahydroquinoline
QSAR
Farnesyltransferase
Antimalarial drugs
description Texto completo: acesso restrito. p. 252-265
publishDate 2012
dc.date.issued.fl_str_mv 2012
dc.date.accessioned.fl_str_mv 2014-08-21T19:29:45Z
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://repositorio.ufba.br/ri/handle/ri/15667
dc.identifier.issn.none.fl_str_mv 1573-4064
dc.identifier.number.pt_BR.fl_str_mv v. 8, n. 2
identifier_str_mv 1573-4064
v. 8, n. 2
url http://repositorio.ufba.br/ri/handle/ri/15667
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.pt_BR.fl_str_mv http://dx.doi.org/ 10.2174/157340612800493575
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
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