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Infrared spectroscopic studies of novel hydroxybisphosphonates and molecular modelling of their interaction with hydroxyapatite

dc.contributor.authorDuarte, L.
dc.contributor.authorTeixeira, Fatima
dc.contributor.authorFausto, R.
dc.date.accessioned2010-07-08T10:13:53Z
dc.date.available2010-07-08T10:13:53Z
dc.date.issued2007-11-05
dc.description.abstractBisphosphonates (BPs) are a class of drugs widely used in the treatment of several metabolic bone disorders associated with increased bone resorption, including osteoporosis, Paget’s disease and metastic bone disease [1]. Although BPs can directly inhibit the cellular activity of osteoclasts, their ability to adsorb to bone mineral is also an important factor in determining their potency and duration of action [2]. In this study, we performed a molecular modelling analysis, by molecular mechanics, of the molecular structures of hydroxy(1H-indazol-3-yl)methylenediphosphonic acid (BP1; Figure 1a) and hydroxy(1-methyl-1H-indazol-3-yl)methylenediphosphonic acid (BP2; Figure 1b) and examined their interactions with hydroxyapatite (HA) by energy-minimising 50 different orientations for judiciously selected low energy conformers of each ligand at 10 Å from the mineral surface. We also calculated the vibrational spectra for each BP with semiempirical methods and compared then with FTIR spectra obtained experimentaly. The calculated interaction energies of the studied BPs with HA suggests that BP2 interacts stronger with hydroxyapatite than BP1. These results are in agreement with in vitro and in vivo studies of the 153Sm-BPs complexes. Complex 153Sm-BP2 showed, in vitro, higher HA binding than complex 153Sm-BP1. In vivo studies showed different farmacokinetics parameters with complex 153Sm-BP2 presenting initial higher levels of bone uptake than complex 153Sm-BP1, which concentration is increasing during the 24 h period studied.pt
dc.identifier.citationDuarte, L.; Teixeira, F. C.; Fausto, R. Infrared spectroscopic studies of novel hydroxybisphosphonates and molecular modelling of their interaction with hydroxyapatite. In: International Workshop on Infrared Spectroscopy Applied to Biological and Biomimetic Systems: From the Isolated Molecule to the Cell, Buenos Aires, Argentina, Novembro 5-7, 2007, Abstract book, P 23pt
dc.identifier.urihttp://hdl.handle.net/10400.9/808
dc.language.isoengpt
dc.titleInfrared spectroscopic studies of novel hydroxybisphosphonates and molecular modelling of their interaction with hydroxyapatitept
dc.typeconference object
dspace.entity.typePublication
oaire.citation.conferencePlaceBuenos Airespt
oaire.citation.titleInternational Workshop on Infrared Spectroscopy Applied to Biological and Biomimetic Systems: From the Isolated Molecule to the Cellpt
person.familyNameTeixeira
person.givenNameFatima
person.identifier.ciencia-idC014-509B-D1DC
person.identifier.orcid0000-0003-0801-2068
person.identifier.scopus-author-id7102746385
rcaap.rightsopenAccesspt
rcaap.typeconferenceObjectpt
relation.isAuthorOfPublication3daa40f1-7bb6-488d-83d9-04a61c655d67
relation.isAuthorOfPublication.latestForDiscovery3daa40f1-7bb6-488d-83d9-04a61c655d67

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