title: Atomistic simulation and measurement of pH dependent cancer therapeutic interactions with nanodiamond carrier.
abstract: In this work, we have combined constant-pH molecular dynamics simulations and experiments to provide a quantitative analysis of pH dependent interactions between doxorubicin hydrochloride (DOX) cancer therapeutic and faceted nanodiamond (ND) nanoparticle carriers. Our study suggests that when a mixture of faceted ND and DOX is dissolved in a solvent, the pH of this solvent plays a controlling role in the adsorption of DOX molecules on the ND. We find that the binding of DOX molecules on ND occurs only at high pH and requires at least ∼10% of ND surface area to be fully titrated for binding to occur. As such, this study reveals important mechanistic insight underlying an ND-based pH-controlled therapeutic platform.
authors.affiliation: Department of Mechanical & Aerospace Engineering, University of Texas, Arlington, Texas 76019, USA.
authors.forename: Ashfaq
authors.initials: A
authors.lastname: Adnan
authors.forename: Robert
authors.initials: R
authors.lastname: Lam
authors.forename: Hanning
authors.initials: H
authors.lastname: Chen
authors.forename: Jessica
authors.initials: J
authors.lastname: Lee
authors.forename: Daniel J
authors.initials: DJ
authors.lastname: Schaffer
authors.forename: Amanda S
authors.initials: AS
authors.lastname: Barnard
authors.forename: George C
authors.initials: GC
authors.lastname: Schatz
authors.forename: Dean
authors.initials: D
authors.lastname: Ho
authors.forename: Wing Kam
authors.initials: WK
authors.lastname: Liu
mesh_terms: D000903:Antibiotics, Antineoplastic / Q000737:chemistry / Q000378:metabolism*; D004317:Doxorubicin / Q000737:chemistry / Q000378:metabolism*; D016503:Drug Delivery Systems; D006801:Humans; D006863:Hydrogen-Ion Concentration; D056004:Molecular Dynamics Simulation; D058612:Nanodiamonds / Q000737:chemistry*; D053758:Nanoparticles / Q000737:chemistry*; D049329:Nanostructures / Q000737:chemistry*; D009369:Neoplasms / Q000188:drug therapy*
chemical_list: D000903:Antibiotics, Antineoplastic; D058612:Nanodiamonds; D004317:Doxorubicin