Issue 7, 2020

TETT-functionalized TiO2 nanoparticles for DOX loading: a quantum mechanical study at the atomic scale

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.

Graphical abstract: TETT-functionalized TiO2 nanoparticles for DOX loading: a quantum mechanical study at the atomic scale

Supplementary files

Article information

Article type
Paper
Submitted
07 Apr 2020
Accepted
14 May 2020
First published
15 May 2020
This article is Open Access
Creative Commons BY-NC license

Nanoscale Adv., 2020,2, 2774-2784

TETT-functionalized TiO2 nanoparticles for DOX loading: a quantum mechanical study at the atomic scale

M. Datteo, L. Ferraro, G. Seifert and C. Di Valentin, Nanoscale Adv., 2020, 2, 2774 DOI: 10.1039/D0NA00275E

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements