Ab Initio Design Of Chelating Ligands Relevant To Alzheimer'S Disease: Influence Of Metalloaromaticity

The Journal of Physical Chemistry A

ARTICLE

’ ASSOCIATED CONTENT

(14) Himes, R. A.; Park, G. Y.; Siluvai, G. S.; Blackburn, N. J.; Karlin,

K. D. Angew. Chem., Int. Ed. 2008, 47, 9084–9087.

Supporting Information.

Tables showing reaction energies

(15) Guilloreau, L.; Combalbert, S.; Sournia-Saquet, A.; Mazarguil,

H.; Faller, P. ChemBioChem 2007, 8, 1317–1325.

in gas phase and in solution, values of the computed I

and

(16) Jiang, D.; Men, L.; Wang, J.; Zhang, Y.; Chickenyen, S.; Wang,

HOMA aromaticity indices, and Cartesian coordinates of all com-

Y.; Zhou, F. Biochemistry 2007, 46, 9270–9282.

plexes. This material is available free of charge via the Internet at

(17) Dorlet, P.; Gambarelli, S.; Faller, P.; Hureau, C. Angew. Chem.,

Int. Ed. 2009, 48, 9273–9276.

(18) Cherny, R. A.; Atwood, C. S.; Xilinas, M. E.; Gray, D. N.; Jones,

’ AUTHOR INFORMATION

W. D.; McLean, C. A.; Barnham, K. J.; Volitakis, I.; Fraser, F. W.; Kim, Y.-S.;

Huang, X.; Goldstein, L. E.; Moir, R. D.; Lim, J. T.; Beyreuther, K.; Zheng,

Corresponding Author

H.; Tanzi, R. E.; Masters, C. L.; Bush, A. I. Neuron 2001, 30, 665–676.

*E-mail: Mariona.Sodupe@uab.cat.

(19) Scott, L. E.; Orvig, C. Chem. Rev. 2009, 109, 4885–4910.

(20) Perez, L. R.; Franz, K. J. Dalton Trans. 2010, 39, 2177–2187.

(21) Ritchie, C. W.; Bush, A. I.; Mackinnon, A.; Macfarlane, S.;

’ ACKNOWLEDGMENT

Mastwyk, M.; MacGregor, L.; Kiers, L.; Cherny, R.; Li, Q.-X.; Tammer,

A.; Carrington, D.; Mavros, C.; Volitakis, I.; Xilinas, M.; Ames, D.; Davis,

Financial support from MICINN (projects CTQ2008-06381/

S.; Beyreuther, K.; Tanzi, R. E.; Masters, C. L. Arch. Neurol. 2003,

BQU, CTQ2008-03077/BQU, and CTQ2008-06532/BQU),

60, 1685–1691.

DIUE (projects 2009SGR-638 and 2009SGR637), the Polish

(22) Barnham, K. J.; Cherny, R. A.; Cappai, R.; Melov, S.; Masters,

Ministry of Science and Higher Education (project no. N N204

C. L.; Bush, A. I. Drug Des. Rev.ÀOnline 2004, 1, 75–82.

215634), and the use of the Catalonia Supercomputer Centre

(23) Syme, C. D.; Nadal, R. C.; Rigby, S. E. J.; Viles, J. H. J. Biol.

(CESCA) are gratefully acknowledged. A.R. is indebted to “Co-

Chem. 2004, 279, 18169–18177.

missionat per a Universitats i Recerca del Departament d’Innovacio,

(24) Karr, J. W.; Kaupp, L. J.; Szalai, V. A. J. Am. Chem. Soc. 2004,

Universitats i Empresa de la Generalitat de Catalunya” for a Beatriu

126, 13534–13538.

(25) Drew, S. C.; Noble, C. J.; Masters, C. L.; Hanson, G. R.;

de Pinos B postdoctoral contract. J.A.-T. acknowledges the MI-

Barnham, K. J. J. Am. Chem. Soc. 2009, 131, 1195–1207.

CINN for the provision of the graduate studentship BES-2007-

(26) Drew, S. C.; Masters, C. L.; Barnham, K. J. J. Am. Chem. Soc.

14304. J.P. thanks the MICINN for the Ramon y Cajal contract. E.

2009, 131, 8760–8761.

M. acknowledges ﬁnancial support from Marie Curie IntraEuropean

(27) Dorlet, P.; Gambarelli, S.; Faller, P.; Hureau, C. Angew. Chem.,

Fellowship, Seventh Framework Programme (FP7/2007-2013),

Int. Ed. 2009, 48, 9273–9276.

under grant agreement no. PIEF-GA-2008-221734. Support for

(28) Hureau, C.; Coppel, Y.; Dorlet, P.; Solari, P. L.; Sayen, S.;

the research of M.S. was received through the ICREA Academia

Guillon, E.; Sabater, L.; Faller, P. Angew. Chem., Int. Ed. 2009,

2009 prize for excellence in research funded by the DIUE of the

48, 9522–9525.

Generalitat de Catalunya.

(29) Hou, L.; Zagorski, M. G. J. Am. Chem. Soc. 2006,

128, 9260–9261.

(30) Miura, T.; Suzuki, K.; Kohata, N.; Takeuchi, H. Biochemistry

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