In this work, we present a quantum mechanical investigation, based on the self-consistent charge density functional tight-binding (SCC-DFTB) method, of the functionalization with silane-type ligands (TETT) of a spherical TiO2 nanoparticle of realistic size (2.2 nm containing 700 atoms) to create an efficient nanosystem for simultaneous photodynamic therapy and drug transport. We determine the mechanism of the TETT ligand anchoring and its stability under thermal treatment, through molecular dynamics simulations at 300 K. Then, we build a medium and a full coverage model (22 and 40 TETTs, respectively) and analyze the interaction among TETT ligands and between the ligands and the surface. Finally, on the fully covered nanoparticle, we succeed in localizing two minimum energy structures for an attached doxorubicin anticancer molecule (DOX) and provide the atomistic details for both the covalent and the non-covalent (electrostatic) types of interaction. A future development of this work will be the investigation of the loading capacity of this drug delivery system and of the pH effect of the surrounding aqueous environment.

Datteo, M., Ferraro, L., Seifert, G., Di Valentin, C. (2020). TETT-functionalized TiO2nanoparticles for DOX loading: A quantum mechanical study at the atomic scale. NANOSCALE ADVANCES, 2(7), 2774-2784 [10.1039/d0na00275e].

TETT-functionalized TiO2nanoparticles for DOX loading: A quantum mechanical study at the atomic scale

Datteo M.
Primo
;
Ferraro L.
Secondo
;
Di Valentin C.
Ultimo
2020

Abstract

In this work, we present a quantum mechanical investigation, based on the self-consistent charge density functional tight-binding (SCC-DFTB) method, of the functionalization with silane-type ligands (TETT) of a spherical TiO2 nanoparticle of realistic size (2.2 nm containing 700 atoms) to create an efficient nanosystem for simultaneous photodynamic therapy and drug transport. We determine the mechanism of the TETT ligand anchoring and its stability under thermal treatment, through molecular dynamics simulations at 300 K. Then, we build a medium and a full coverage model (22 and 40 TETTs, respectively) and analyze the interaction among TETT ligands and between the ligands and the surface. Finally, on the fully covered nanoparticle, we succeed in localizing two minimum energy structures for an attached doxorubicin anticancer molecule (DOX) and provide the atomistic details for both the covalent and the non-covalent (electrostatic) types of interaction. A future development of this work will be the investigation of the loading capacity of this drug delivery system and of the pH effect of the surrounding aqueous environment.
Articolo in rivista - Articolo scientifico
DFTB, TiO2, nanoparticles, drug delivery, ligands
English
2020
2
7
2774
2784
open
Datteo, M., Ferraro, L., Seifert, G., Di Valentin, C. (2020). TETT-functionalized TiO2nanoparticles for DOX loading: A quantum mechanical study at the atomic scale. NANOSCALE ADVANCES, 2(7), 2774-2784 [10.1039/d0na00275e].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/353750
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