Center for Molecular Modeling - G. Van Tendeloo

Biocompatible Zr-based nanoscale MOFs coated with modified poly (epsilon-caprolactone) as anticancer drug carriers

wim — Tue, 23 Aug 2016 12:05:16 +0000

M. Filippousi, S. Turner, K. Leus, P.I. Siafaka, E.D. Tseligka, M. Vandichel, S.G. Nanaki, I.S. Vizirianakis, D.N. Bikiaris, P. Van der Voort, G. Van Tendeloo

International Journal of Pharmaceutics

509, 1-2, 208-218

2016

Abstract

Nanoscale Zr-based metal organic frameworks (MOFs) UiO-66 and UiO-67 were studied as potential anticancer drug delivery vehicles. Two model drugs were used, hydrophobic paclitaxel and hydrophilic cisplatin, and were adsorbed onto/into the nano MOFs (NMOFs). The drug loaded MOFs were further encapsulated inside a modified poly(epsilon-caprolactone) with D-alpha-tocopheryl polyethylene glycol succinate polymeric matrix, in the form of microparticles, in order to prepare sustained release formulations and to reduce the drug toxicity. The drugs physical state and release rate was studied at 37 degrees C using Simulated Body Fluid. It was found that the drug release depends on the interaction between the MOFs and the drugs while the controlled release rates can be attributed to the microencapsulated formulations. The in vitro antitumor activity was assessed using HSC-3 (human oral squamous carcinoma; head and neck) and U-87 MG (human glioblastoma grade IV; astrocytoma) cancer cells. Cytotoxicity studies for both cell lines showed that the polymer coated, drug loaded MOFs exhibited better anticancer activity compared to free paclitaxel and cisplatin solutions at different concentrations. (C) 2016 Elsevier B.V. All rights reserved.

DOI

http://dx.doi.org/10.1016/j.ijpharm.2016.05.048

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16-IntJPharma-509(1-2)208-Filippousi.pdf

Au@UiO-66: a base free oxidation catalyst

michel — Wed, 12 Nov 2014 16:36:37 +0000

K. Leus, P. Concepcion, M. Vandichel, M. Meledina, A. Grirrane, D. Esquivel, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort

RSC Advances

5 (29), 22334–22342

2015

Abstract

We present the in situ synthesis of Au nanoparticles within the Zr based Metal Organic Framework, UiO-66. The resulting Au@UiO-66 materials were characterized by means of N2 sorption, XRPD, UV-Vis, XRF, XPS and TEM analysis. The Au nanoparticles (NP) are homogeneously distributed along the UiO-66 host matrix when using NaBH4 or H2 as reducing agents. The Au@UiO-66 materials were evaluated as catalysts in the oxidation of benzyl alcohol and benzyl amine employing O2 as oxidant. The Au@MOF materials exhibit a very high selectivity towards the ketone (up to 100 %). Regenerability and stability tests demonstrate that the Au@UiO-66 catalyst can be recycled with a negligible loss of Au species and no loss of crystallinity. In situ IR measurements of UiO-66 and Au@UiO-66-NaBH4, before and after treatment with alcohol, showed an increase in IR bands that can be assigned to a combination of physisorbed and chemisorbed alcohol species. This was confirmed by velocity power spectra obtained from the molecular dynamics simulations. Active peroxo and oxo species on Au could be visualized with Raman analysis.

Open Access version available at UGent repository

DOI

http://dx.doi.org/10.1039/C4RA16800C

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Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xOδ epitaxial layers

wim — Tue, 18 Dec 2012 12:18:54 +0000

V. Narayanan, P. Lommens, K. De Buysser, D.E.P. Vanpoucke, R. Hühne, L. Molina, G. Van Tendeloo, P. Van der Voort, I. Van Driessche

Journal of Materials Chemistry

22 (17), 8476-8483

2012

Published while none of the authors were employed at the CMM

DOI

http://dx.doi.org/10.1039/c2jm15752g

Catalytic and molecular separation properties of Zeogrids and Zeotiles

wim — Mon, 22 Aug 2011 14:08:06 +0000

J.A. Martens, J.W. Thybaut, J.F.M. Denayer, S. Pulinthanathu Sree, A. Aerts, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, A. Buekenhoudt, I. Vankelecom, W. Buijs, J. Persoons, G.V. Baron, S. Bals, G. Van Tendeloo, G.B. Marin, P.A. Jacobs, C. Kirschhock

Catalysis Today

168, 17-27

2011

Abstract

Zeogrids and Zeotiles are hierarchical materials built from assembled MFI zeolite precursor units. Permanent secondary porosity in these materials is obtained through self assembly of nanoparticles encountered in MFI zeolite synthesis in the presence of supramolecular templates. Hereon, the aggregated species are termed nanoslabs. Zeogrids are layered materials with lateral spacings between nanoslabs creating galleries qualifying as supermicropores. Zeotiles present a diversity of tridimensional nanoslab assemblies with mesopores. Zeotile-1, -4 and -6 are hexagonal mesostructures. Zeotile-1 has triangular and hexagonal channels; Zeotile-4 has hexagonal channels interconnected via slits. Zeotile-2 has a cubic structure with gyroid type mesoporosity. The behavior of Zeogrids and Zeotiles in adsorption, membrane and chromatographic separation and catalysis has been characterized and compared with zeolites and mesoporous materials derived from unstructured silica sources. Shape selectivity was detected via adsorption of n- and iso-alkanes. The mesoporosity of Zeotiles can be exploited in chromatographic separation of biomolecules. Zeotiles present attractive separation properties relevant to CO2 sequestration. Because of its facile synthesis procedure without hydrothermal steps Zeogrid is convenient for membrane synthesis. The performance of Zeogrid membrane in gas separation, nanofiltration and pervaporation is reported. In the Beckmann rearrangement of cyclohexanone oxime Zeogrids and Zeotiles display a catalytic activity characteristic of silicalite-1 zeolites. Introduction of acidity and redox catalytic activity can be achieved via incorporation of Al and Ti atoms in the nanoslabs during synthesis. Zeogrids are active in hydrocracking, catalytic cracking, alkylation and epoxidation reactions. Zeogrids and Zeotiles often behave differently from ordered mesoporous materials as well as from zeolites and present a valuable extension of the family of hierarchical silicate based materials.

DOI

http://dx.doi.org/10.1016/j.cattod.2011.01.036

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Au@UiO-66: a base free oxidation catalyst (vol 5, pg 22334, 2015)

wim — Tue, 28 Apr 2015 07:41:40 +0000

K. Leus, P. Concepcion, M. Meledina, A. Grirrane, D. Esquivel, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort

RSC Adv.

2015

Correction

Au@UiO-66: a base free oxidation catalyst

mat — Wed, 05 Nov 2014 10:02:06 +0000

K. Leus, P. Concepcion, M. Meledina, M. Vandichel, A. Grirrane, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort

ISBN/ISSN:

Talk

Conference / event / venue

DZA2014

Ghent, Belgium

Tuesday, 7 October, 2014 to Friday, 7 November, 2014

Design of zeolite by inverse sigma transformation

wim — Mon, 12 Aug 2013 14:09:45 +0000

E. Verheyen, L. Joos, K. Van Havenbergh, E. Breynaerts, N. Kasian, E. Gobechiya, K. Houthoofd, C. Martineau, M. Hinterstein, F. Taulelle, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens

p. 70

ISBN/ISSN:

Talk

Conference / event / venue

IZC17

Moscow, Russia

Sunday, 7 July, 2013 to Friday, 12 July, 2013

Conference reference

IZC-17

Computational Approach of the Inverse Sigma Transformation of Zeolites

wim — Mon, 12 Aug 2013 14:07:29 +0000

p. 219

ISBN/ISSN:

Poster

Conference / event / venue

IZC17

Moscow, Russia

Sunday, 7 July, 2013 to Friday, 12 July, 2013

Conference reference

IZC-17

Lithium as a Trojan Horse for Aluminum Incorporation in Zeolites

wim — Mon, 12 Aug 2013 14:05:01 +0000

L. Joos, G. Van Tendeloo, K. Lauwers, Y. Lorgouilloux, V. Van Speybroeck, C. Kirschhock, J.A. Martens

p. 222

ISBN/ISSN:

Poster

Conference / event / venue

IZC17

Moscow, Russia

Sunday, 7 July, 2013 to Friday, 12 July, 2013

Conference reference

IZC-17

Design of zeolite by inverse sigma transformation

michel — Mon, 03 Sep 2012 10:08:14 +0000

E. Verheyen, L. Joos, K. Van Havenbergh, N. Kasian, E. Gobechiya, K. Houthoofd, M. Hinterstein, E. Breynaerts, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens

Nature Materials

11 (12), 1059-1064

2012

Abstract

Zeolites are silicon materials, that have channels and pores on the nanoscale. This paper reports the synthesis of a new zeolite, in which the pores were widened using a revolutionary synthesis method. The final material has a series of unique and special properties, useful for industrial processes. Molecular modeling was used to determine the structure of the material.

Zeolieten zijn materialen opgebouwd uit silicium, die op nanoschaal kanalen en poriën bevatten. Deze paper rapporteert de synthese van een nieuw type zeoliet, waarbij de kanalen op een revolutionaire manier werden vergroot. Het eindmateriaal heeft daarom een hele reeks aan unieke en bijzonder interessante eigenschappen voor een aantal industriële processen. Moleculaire modelering werd gebruikt om de structuur van het materiaal te bepalen.

A graphical representation of COK14:

DOI

http://dx.doi.org/10.1038/nmat3455

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