Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17972
DC FieldValueLanguage
dc.contributor.authorDuarte, Luís F.-
dc.contributor.authorTeixeira, Fátima C.-
dc.contributor.authorFausto, Rui-
dc.date.accessioned2011-12-21T11:44:13Z-
dc.date.available2011-12-21T11:44:13Z-
dc.date.issued2010-
dc.identifier.issn1551-7012-
dc.identifier.urihttp://hdl.handle.net/10316/17972-
dc.descriptionThis 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.)por
dc.description.abstractBisphosphonates (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 mechanicspor
dc.language.isoengpor
dc.publisherARKAT-USA, Inc.por
dc.rightsopenAccesspor
dc.subjectBisphosphonatespor
dc.subjectHydroxyapatite bindingpor
dc.subjectMolecular modelingpor
dc.subjectMolecular mechanicspor
dc.titleMolecular modeling of the interaction of novel hydroxy- and aminobisphosphonates with hydroxyapatitepor
dc.typearticlepor
degois.publication.firstPage117por
degois.publication.lastPage127por
degois.publication.titleARKIVOCpor
dc.peerreviewedYespor
degois.publication.volume10por
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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