A molecular dynamics study of cyclodextrin nanosponge models

Journal of Inclusion Phenomena and Macrocyclic Chemistry

Volumn 75, Issue 3-4, 2013, Pages 263-268

  Raffaini, Giuseppina ^a   Ganazzoli, Fabio ^a   Mele, Andrea ^a   Castiglione, Franca ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

Cyclodextrin nanosponges; Molecular dynamics; Molecular simulations; Water diffusivity

Indexed keywords

EID: 84878512283     PISSN: 09230750     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10847-012-0126-8     Document Type: Conference Paper

References (18)

1. Trotta, F.; Tumiatti, W.; Cavalli, R.; Roggero, C.M.; Mognetti, B.; Berta, Nicolao, G.: Cyclodextrin-based nanosponges as a vehicle for antitumoral drugs. Pat. WO 09/003656 (2009)
2. Vyas, A.; Shailendra, S.; Swarnlata, S.: Cyclodextrin based novel drug delivery systems. J. Incl. Phenom. Macrocycl. Chem. 62, 23-42 (2008)
3. Swaminathan, S.; Vavia, P.R.; Trotta, F.; Torne, S.: Formulation of beta-cyclodextrin based nanosponges of itraconazole. J. Incl. Phenom. Macrocycl. Chem. 57, 89-94 (2007)
4. Thatiparti, T.R.; Shoffstall, A.J.; von Recum, H.A.: Cyclodextrin-based device coatings for affinity-based release of antibiotics. Biomaterials 31, 2335-2347 (2010)
5. Mamba, B.B.; Krause, R.W.; Malefetse, T.J.; Gericke, G.; Sithole, S.P.: Cyclodextrin nanosponges in the removal of organic matter to produce water for power generation. Water SA. 34, 657-660 (2008)
6. Mamba, B.B.; Krause, R.W.; Malefetse, T.J.; Nxumalo, E.N.: Monofunctionalized cyclodextrin polymers for the removal of organic pollutants from water. Environ. Chem. Lett. 5, 79-84 (2007)
7. Mhlanga, S.D.; Mamba, B.B.; Krause, R.W.; Malefetse, T.J.: Removal of organic contaminants from water using nanosponge cyclodextrin polyurethanes. J. Chem. Technol. Biot. 82, 382-388 (2007)
8. Arkas, M.; Allabashi, R.; Tsiourvas, D.; Mattausch, E.-M.; Perfler, R.: Organic/inorganic hybrid filters based on dendritic and cyclodextrin "nanosponges" for the removal of organic pollutants from water. Environ. Sci. Technol. 40, 2771-2777 (2006)
9. F. Trotta, W. Tumiatti: Patent WO 03/085002 (2003)
10. Mele, A.; Castiglione, F.; Malpezzi, L.; Ganazzoli, F.; Raffaini, G.; Trotta, F.; Rossi, B.; Fontana, A.; Giunchi, G.: HR MAS NMR, powder XRD and Raman spectroscopy study of inclusion phenomena in βCD nanosponges. J. Incl. Phenom. Macrocycl. Chem. 69, 403-409 (2011)
11. Castiglione, F.; Crupi, V.; Majolino, D.; Mele, A.; Panzeri, W.; Rossi, B.; Trotta, F.; Venuti, V.: Vibrational dynamics and hydrogen bond properties of β-CD nanosponges: a FTIR-ATR, Raman and solid-state NMR spectroscopic study. J. Incl. Phenom. Macrocycl. Chem. In print. doi: 10.1007/s10847-012-0106- z
12. Accelrys Inc. InsightII 2000; San Diego, CA. See also http://www.accelrys.com./
13. Dauber-Osguthorpe, P.; Roberts, V.A.; Osguthorpe, D.J.; Wolff, J.; Genest, M.; Hagler, A.T.: Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins Struct. Funct. Genet. 4, 31-47 (1988)
14. Raffaini, G.; Ganazzoli, F.; Malpezzi, L.; Fuganti, C.; Fronza, G.; Panzeri, W.; Mele, A.: Validating a strategy for molecular dynamics simulations of cyclodextrin inclusion complexes through single-crystal X-ray and NMR experimental data: a case study. J. Phys. Chem. B 113, 9110-9122 (2009)
15. von der Lieth, C.-W.; Kozar, T.: Towards a better semiquantitative estimation of binding constants: molecular dynamics exploration of the conformational behavior of isolated sialyllactose and sialyllactose complexed with influenza A hemagglutinin. J. Mol. Struct. (Theochem) 368, 213-222 (1996)
16. Asensio, J.L.; Martin-Pastor, M.; Jimenez-Barbero, J.: The use of CVFF and CFF91 force fields in conformational analysis of carbohydrate molecules. Comparison with AMBER molecular mechanics and dynamics calculations for methyl α-lactoside. Int. J. Biol. Macromol. 17, 137-148 (1995)
17. Swaminathan, S.; Cavalli, R.; Trotta, F.; Ferruti, P.; Ranucci, E.; Gerges, I.; Manfredi, A.; Marinotto, D.; Vavia, P.R.: In vitro release modulation and conformational stabilization of a model protein using swellable polyamidoamine nanosponges of β-cyclodextrin. J. Incl. Phenom. Macrocycl. Chem. 68, 183-191 (2010)
18. 1H NMR PFG measurements. Phys. Chem. Chem. Phys. 2, 4740-4742 (2000)