Molecular modeling of the interaction of novel hydroxy-and aminobisphosphonates with hydroxyapatite
Autor(a) principal: | |
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Data de Publicação: | 2010 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10400.9/1116 |
Resumo: | 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. |
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Molecular modeling of the interaction of novel hydroxy-and aminobisphosphonates with hydroxyapatiteBisphosphonatesHydroxyapatite bindingMolecular modelingMolecular mechanicsBisphosphonates (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.Repositório do LNEGDuarte, L. F.Teixeira, FatimaFausto, R.2011-01-20T15:12:52Z2010-01-01T00:00:00Z2010-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.9/1116engDuarte, L.; Teixeira, F. C.; Fausto, R. Molecular modeling of the interaction of novel hydroxy and aminobisphosphonates with hydroxyapatite. In: Arkivoc, 2010, nº v, p.117-127info: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:RCAAP2022-09-06T12:25:31Zoai:repositorio.lneg.pt:10400.9/1116Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T15:33:56.113828Repositório 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, L. 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, L. F. |
author_facet |
Duarte, L. F. Teixeira, Fatima Fausto, R. |
author_role |
author |
author2 |
Teixeira, Fatima Fausto, R. |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Repositório do LNEG |
dc.contributor.author.fl_str_mv |
Duarte, L. F. Teixeira, Fatima Fausto, R. |
dc.subject.por.fl_str_mv |
Bisphosphonates Hydroxyapatite binding Molecular modeling Molecular mechanics |
topic |
Bisphosphonates Hydroxyapatite binding Molecular modeling Molecular mechanics |
description |
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. |
publishDate |
2010 |
dc.date.none.fl_str_mv |
2010-01-01T00:00:00Z 2010-01-01T00:00:00Z 2011-01-20T15:12:52Z |
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/10400.9/1116 |
url |
http://hdl.handle.net/10400.9/1116 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Duarte, L.; Teixeira, F. C.; Fausto, R. Molecular modeling of the interaction of novel hydroxy and aminobisphosphonates with hydroxyapatite. In: Arkivoc, 2010, nº v, p.117-127 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
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 instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799130202054328320 |