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

TL;DR

This study uses ab initio density functional theory to analyze how zoledronic acid molecules adsorb onto hydroxyapatite surfaces, providing detailed atomistic insights relevant for bone protection strategies.

Contribution

It offers the first detailed computational analysis of zoledronic acid adsorption on hydroxyapatite surfaces, including structural and energetic insights.

Findings

Adsorption energies of -260 kJ/mol at 0.25 ML and -400 kJ/mol at 0.5 ML.

Formation energies of hydroxyapatite surfaces are approximately 1.2 and 1.5 J/m^2.

Structural similarity between hydroxyapatite and zoledronic acid molecules.

Abstract

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 computed as about 1.2 and 1.5 J/m^2 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.