Comparative Molecular Docking, Molecular Dynamics and Adsorption–Release Analysis of Calcium Fructoborate and Alendronate Salts on Hydroxyapatite and Hydroxyapatite–Titanium Implants
Diana-Maria Trasca, Ion Dorin Pluta, Carmen Sirbulet, Renata Maria Varut, Cristina Elena Singer, Denisa Preoteasa, George Alin Stoica · 2025
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Description
Diana-Maria Trasca and six co-authors compared three compounds that might coat bone implants and help them bond in a 2025 study. Implants made of hydroxyapatite, a mineral like bone, often fail over time as bone is lost around them. Loading the surface with bone-active compounds could improve bonding and slow that loss.
The team tested calcium fructoborate against two alendronate salts, using computer docking and dynamics simulations alongside lab assays. They modeled how each compound binds to plain hydroxyapatite and to a titanium blend, then made discs, coated them, and measured how much stuck and how fast it released. The boron compound formed the most stable complexes in the models, with the lowest binding energies of the three.
Catalog record
| CREATOR | Diana-Maria Trasca, Ion Dorin Pluta, Carmen Sirbulet, Renata Maria Varut, Cristina Elena Singer, Denisa Preoteasa, George Alin Stoica |
|---|---|
| YEAR | 2025 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 52 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |