Ab initio investigation of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface: an atomistic insight of bone protection

We report a computational study of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface within ab initio density functional theory. The systematic study has been performed, from hydroxyapatite bulk and surface, and zoledronic acid molecule to the adsorption of the molecule on t...

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Bibliographic Details
Published in:Journal of materials science 2016-03, Vol.51 (6), p.3125-3135
Main Authors: Ri, Mun-Hyok, Yu, Chol-Jun, Jang, Yong-Man, Kim, Song-Un
Format: Article
Language:English
Subjects:
Acids
Adsorption
Analysis
binding capacity
Biomedical materials
Bonding
Bones
Characterization and Evaluation of Materials
Chemical properties
Chemistry and Materials Science
Classical Mechanics
Crystallography and Scattering Methods
Density functional theory
Density functionals
Free energy
Heat of formation
Hydroxyapatite
Investigations
Materials Science
Original Paper
Polymer Sciences
Solid Mechanics
Surface chemistry
Surgical implants
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Summary:We report a computational study of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface within ab initio density functional theory. The systematic study has been performed, from hydroxyapatite bulk and surface, and zoledronic acid molecule to the adsorption of the molecule on the surface. The optimized bond lengths and bond angles were obtained and analyzed, giving an evidence of structural similarity between subjects under study. The formation energies of hydroxyapatite (001) surfaces with two kinds of terminations were calculated to be about 1.2 and 1.5 J/m² with detailed atomistic structural information. We determined the adsorption energies of zoledronic acid molecule on the surfaces, which are −260 kJ/mol at 0.25 ML and −400 kJ/mol at 0.5 ML. An atomistic insight of strong binding affinity of zoledronic acid to the hydroxyapatite surface was given and discussed.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-015-9622-8