Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.9/1116
Título: Molecular modeling of the interaction of novel hydroxy-and aminobisphosphonates with hydroxyapatite
Autor: Duarte, L. F.
Teixeira, Fátima C.
Fausto, R.
Palavras-chave: Bisphosphonates
Hydroxyapatite binding
Molecular modeling
Molecular mechanics
Data: 2010
Citação: 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
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.
URI: http://hdl.handle.net/10400.9/1116
Aparece nas colecções:UPCH - Artigos em revistas internacionais

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