title: Dissolving Hydroxyolite: A DNA Molecule into Its Hydroxyapatite Mold.
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.
authors.affiliation: Departament de Física Aplicada, EEI, Universitat Politècnica de Catalunya, Av. Pla de la Massa, 8, 08700, Igualada, Spain.
authors.forename: Oscar
authors.initials: O
authors.lastname: Bertran
authors.affiliation: Departament d'Enginyeria Química, ETSEIB, Universitat Politècnica de Catalunya, Diagonal 647, 08028, Barcelona, Spain.
authors.forename: Guillermo
authors.initials: G
authors.lastname: Revilla-López
authors.affiliation: Departament de Química, EPS, Universitat de Lleida, c/Jaume II n° 69, 25001, Lleida, Spain.
authors.forename: Jordi
authors.initials: J
authors.lastname: Casanovas
authors.affiliation: Departament d'Enginyeria Química, ETSEIB, Universitat Politècnica de Catalunya, Diagonal 647, 08028, Barcelona, Spain.|Center for Research in Nano-Engineering, Universitat Politècnica de Catalunya, Campus Sud, Edifici C', C. Pasqual i Vila s/n, 08028, Barcelona, Spain.
authors.forename: Luis J
authors.initials: LJ
authors.lastname: Del Valle
authors.affiliation: B. Braun Surgical, S.A. Carretera de Terrasa 121, 08191, Rubí, Spain. pau.turon@bbraun.com.
authors.forename: Pau
authors.initials: P
authors.lastname: Turon
authors.affiliation: Departament d'Enginyeria Química, ETSEIB, Universitat Politècnica de Catalunya, Diagonal 647, 08028, Barcelona, Spain. jordi.puiggali@upc.edu.|Center for Research in Nano-Engineering, Universitat Politècnica de Catalunya, Campus Sud, Edifici C', C. Pasqual i Vila s/n, 08028, Barcelona, Spain. jordi.puiggali@upc.edu.
authors.forename: Jordi
authors.initials: J
authors.lastname: Puiggalí
authors.affiliation: Departament d'Enginyeria Química, ETSEIB, Universitat Politècnica de Catalunya, Diagonal 647, 08028, Barcelona, Spain. carlos.aleman@upc.edu.|Center for Research in Nano-Engineering, Universitat Politècnica de Catalunya, Campus Sud, Edifici C', C. Pasqual i Vila s/n, 08028, Barcelona, Spain. carlos.aleman@upc.edu.
authors.forename: Carlos
authors.initials: C
authors.lastname: Alemán
mesh_terms: D004247:DNA / Q000737:chemistry* / Q000378:metabolism; D017886:Durapatite / Q000737:chemistry*; D007477:Ions / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D053758:Nanoparticles / Q000737:chemistry*; D013696:Temperature
chemical_list: D007477:Ions; D004247:DNA; D017886:Durapatite
keywords: DNA nanotechnology; bioinorganic chemistry; biomineralization; hydroxyapatite; molecular dynamics