Dissolving Hydroxyolite: A DNA Molecule into Its Hydroxyapatite Mold. Issue 19 (1st April 2016)

• Record Type: Journal Article
• Authors: Bertran, Oscar; Revilla‐López, Guillermo; Casanovas, Jordi; del Valle, Luis J.; Turon, Pau; Puiggalí, Jordi; Alemán, Carlos
• Is Part Of: Chemistry. Volume 22:Issue 19(2016)
• Page Start: 6631
• Page End: 6636
• Publication Date: 2016-04-01
• Subjects: bioinorganic chemistry -- biomineralization -- DNA nanotechnology -- hydroxyapatite -- molecular dynamics; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201600703
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: In spite of the clinical importance of hydroxyapatite (HAp), the mechanism that controls its dissolution in acidic environments remains unclear. Knowledge of such a process is highly desirable to provide better understanding of different pathologies, as for example osteoporosis, and of the HAp potential as vehicle for gene delivery to replace damaged DNA. In this work, the mechanism of dissolution in acid conditions of HAp nanoparticles encapsulating double‐stranded DNA has been investigated at the atomistic level using computer simulations. For this purpose, four consecutive (multi‐step) molecular dynamics simulations, involving different temperatures and proton transfer processes, have been carried out. Results are consistent with a polynuclear decalcification mechanism in which proton transfer processes, from the surface to the internal regions of the particle, play a crucial role. In addition, the DNA remains protected by the mineral mold and transferred proton from both temperature and chemicals. These results, which indicate that biomineralization imparts very effective protection to DNA, also have important implications in other biomedical fields, as for example in the design of artificial bones or in the fight against osteoporosis by promoting the fixation of Ca 2+ ions. Abstract : The molecular mechanism that drives the particle dissolution of biominerals and DNA demineralization remains largely unknown. In this work, a four‐step approach is used to investigate this process, based on atomistic molecular dynamics (MD) simulations to clarify the dissolution mechanism of hydroxyolites (HOli) in acid environments, mimicking the physiological pH variations of the intracellular fluid encountered inside the cell cytosol and nucleus.