Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite

Detalhes bibliográficos
Autor(a) principal: Duarte, Luís F.
Data de Publicação: 2010
Outros Autores: Teixeira, Fátima C., Fausto, Rui
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/17972
Resumo: This paper is dedicated to Prof. António M. d’A. Rocha Gonçalves. In his classes of organic chemistry, at the University of Coimbra, he was the first to show me the beauty of structural chemistry (R.F.)
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spelling Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatiteBisphosphonatesHydroxyapatite bindingMolecular modelingMolecular mechanicsThis paper is dedicated to Prof. António M. d’A. Rocha Gonçalves. In his classes of organic chemistry, at the University of Coimbra, he was the first to show me the beauty of structural chemistry (R.F.)Bisphosphonates (BPs) are a class of drugs widely used in the treatment of several metabolic bone disorders associated with increased bone resorption. Although BPs can directly inhibit the cellular activity of osteoclasts, their ability to adsorb on bone mineral is also an important factor in determining their potency and duration of action. In this study, we performed a molecular mechanics analysis of the molecular structures of 18 novel hydroxy- and aminobisphosphonates and examined their interactions with hydroxyapatite. From the calculated interaction energies, general rules were extracted relating structural characteristics of BPs and their affinities to the mineral. The results obtained were shown to be in agreement with in vitro and in vivo studies performed for some of the studied BPs. Keywords: Bisphosphonates, hydroxyapatite binding, molecular modeling, molecular mechanicsARKAT-USA, Inc.2010info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/17972http://hdl.handle.net/10316/17972eng1551-7012Duarte, Luís F.Teixeira, Fátima C.Fausto, Ruiinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-02-11T18:17:43Zoai:estudogeral.uc.pt:10316/17972Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:46.281892Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite
title Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite
spellingShingle Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite
Duarte, Luís F.
Bisphosphonates
Hydroxyapatite binding
Molecular modeling
Molecular mechanics
title_short Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite
title_full Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite
title_fullStr Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite
title_full_unstemmed Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite
title_sort Molecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatite
author Duarte, Luís F.
author_facet Duarte, Luís F.
Teixeira, Fátima C.
Fausto, Rui
author_role author
author2 Teixeira, Fátima C.
Fausto, Rui
author2_role author
author
dc.contributor.author.fl_str_mv Duarte, Luís F.
Teixeira, Fátima C.
Fausto, Rui
dc.subject.por.fl_str_mv Bisphosphonates
Hydroxyapatite binding
Molecular modeling
Molecular mechanics
topic Bisphosphonates
Hydroxyapatite binding
Molecular modeling
Molecular mechanics
description This paper is dedicated to Prof. António M. d’A. Rocha Gonçalves. In his classes of organic chemistry, at the University of Coimbra, he was the first to show me the beauty of structural chemistry (R.F.)
publishDate 2010
dc.date.none.fl_str_mv 2010
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://hdl.handle.net/10316/17972
http://hdl.handle.net/10316/17972
url http://hdl.handle.net/10316/17972
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1551-7012
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv ARKAT-USA, Inc.
publisher.none.fl_str_mv ARKAT-USA, Inc.
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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