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

• Published in: Journal of materials science Vol. 51; no. 6; pp. 3125 - 3135
• Main Authors: Ri, Mun-Hyok, Yu, Chol-Jun, Jang, Yong-Man, Kim, Song-Un
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.03.2016; Springer; Springer Nature B.V
• 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; High Occupied Molecular Orbital; Phosphonate Group; Lower Unoccupied Molecular Orbital; Zoledronic Acid; Adsorption Energy
• ISSN: 0022-2461; 1573-4803
• DOI: 10.1007/s10853-015-9622-8

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.