Universität zu Köln

Shirazi-Fard, Sadaf, Mohammadpour, Fatemeh, Zolghadr, Amin Reza and Klein, Axel ORCID: 0000-0003-0093-9619 (2021). Encapsulation and Release of Doxorubicin from TiO2 Nanotubes: Experiment, Density Functional Theory Calculations, and Molecular Dynamics Simulation. J. Phys. Chem. B, 125 (21). S. 5549 - 5559. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5207

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Abstract

Titanium dioxide (TiO2) nanotubes are attractive materials for drug-delivery systems because of their biocompatibility, chemical stability, and simple preparation. In this study, we loaded TiO2 nanotubes with anticancer drug doxorubicin (DOX) experimentally and in all-atom molecular dynamics (MD) simulations. The release of doxorubicin from the nanotubes was studied by high-performance liquid chromatography (HPLC) and confocal Raman spectroscopy, and drug-release profiles were evaluated under various conditions. The polyethylene glycol (PEG) coating and capping of the nanotubes led to a marked increase in the water contact angles from about 16 to 33 degrees in keeping with reduced wettability. The capping retarded the release rate without decreasing the overall release amount. The MD simulations further show that the DOX molecule diffusion coefficients (Di) are in the order of 10(-10) m(2)/s. The DOX molecules show a plethora of short- and long-range H-bonding interactions with TiO2 nanotube walls and water. Calculated radial distribution functions (RDFs) and combined radial/angular distribution functions (CDFs) allowed gauging the strength of these hydrogen bonds. The strength does not fully correlate with the pKa values of DOX atoms which we assign to the confinement of DOX and water in the tubes. The lifetimes of hydrogen bonds between the DOX atoms and water molecules are shorter than that of the DOX center dot center dot center dot TiO2 interactions, and DOX center dot center dot center dot DOX aggregation does not play an important role. These results suggest TiO2 nanotubes as promising candidates for controllable drug-delivery systems for DOX or similar antiproliferative molecules.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Shirazi-Fard, Sadaf UNSPECIFIED UNSPECIFIED UNSPECIFIED Mohammadpour, Fatemeh UNSPECIFIED UNSPECIFIED UNSPECIFIED Zolghadr, Amin Reza UNSPECIFIED UNSPECIFIED UNSPECIFIED Klein, Axel UNSPECIFIED orcid.org/0000-0003-0093-9619 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-576725
DOI:	10.1021/acs.jpcb.1c02648
Journal or Publication Title:	J. Phys. Chem. B
Volume:	125
Number:	21
Page Range:	S. 5549 - 5559
Date:	2021
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1520-5207
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language DRUG-DELIVERY; RESONANCE RAMAN; ARRAYS; CANCER; ANTHRACYCLINES; GRAPHENE; NANOPARTICLES; WETTABILITY; ADRIAMYCIN; INSIGHTS Multiple languages Chemistry, Physical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/57672