Copper(I) Chelators for Alzheimer s Disease
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1 Supporting Information Copper(I) Chelators for Alzheimer s Disease Stanley K. A. Opare and Arvi Rauk* University of Calgary, 2500 University Drive N.W., Calgary, Alberta, Canada T2N 1N4 * Author to whom correspondence should be addressed: Tel. (403) ; rauk@ucalgary.ca Abstract A component of the neurotoxicity of the beta amyloid peptide (A ) of Alzheimer s disease is its ability to generate superoxide, hydrogen peroxide and hydroxyl radicals by the reaction its reduced copper complex, A /Cu + has with molecular oxygen. The objective of the present work was to devise compounds, L, that could remove Cu from A /Cu +, with the property that L/Cu + itself would not be capable of reducing O 2 or hydrogen peroxide. We show by density functional calculations that several pincer-type compounds with two imidazole rings and a sulphur or nitrogen, have the desired combination of Cu + binding affinity and Cu 2+ reduction potential. Table S1. Geometries of all species optimized at CAM-B3LYP/6-31+G(d) in the form of Gaussian Input files Table S2. Computed data for all structures listed in Table S1 S1
2 Table S1. Geometries of all species optimized at CAM-B3LYP/6-31+G(d) in the form of Gaussian Input files: Cu(H 2 O) 2 + CuW2: OPT: E(RCAM-B3LYP) = Cu O H O H H H Cu(H 2 O) 3 + # Cam-B3LYP 6-31+G(d) opt=(calcall) freq CuW3: Cam-B3LYP 6-31+G(d): OPT: E(RCAM-B3LYP) = Cu O H O H H H O H H Cu(H 2 O) 4 2+ # CAM-B3LYP/6-31+g(d) opt=calcfc freq Cu2W4:OPT:E(UCAM-B3LYP) = Cu O H S2
3 O H O H H O H H H H Cu(H 2 O) 5 2+ # opt=(calcall) freq Cam-B3LYP 6-31+G(d) CuW5: Cam-B3LYP 6-31G(d):OPT: E(UCAM-B3LYP) = (His) 2 # Cam-B3LYP/6-31+G(d) opt freq H1314n: OPT: E(RCAM-B3LYP) = N C H C C H H C O S3
4 N C C N H H H C C O N H C H H H C H C H H H H N H C H C H N (His) 2 Cu + H1314Cu1: OPT: E(RCAM-B3LYP) = C C C H H C O N C C N H H S4
5 H C C O N H C H H H C N C C N H H H Cu H C H H H N H H (His) 2 Cu(H 2 O) 2+ H1314Cu2W1: OPT: E(UCAM-B3LYP) = C C C H H C O N C C N H H H C C S5
6 O N H C H H H C N C C N H H H Cu H C H H H N H H O H H PBT2H PBT2H: OPT: E(RCAM-B3LYP) = C C C C C C C H C C H H O N C N H S6
7 H Cl Cl H C H H H C H H H PBT2 - PBT2Mnegative: OPT: E(RCAM-B3LYP) = C C C C C C C H C C H H O N C N H H Cl Cl C H H H C H H H PBT2Cu S7
8 PBT2MnegativeCu : OPT: E(RCAM-B3LYP) = C C C C C C C H C C H H O N C Cu N H H Cl Cl C H H H C H H H PBT2Cu(H 2 O) 2 + # opt freq cam-b3lyp/6-31+g(d) PBT2MnegativeCu2W2: OPT: E(UCAM-B3LYP) = C C C C C C C H C C S8
9 H H O N C Cu N H H Cl Cl C H H H C H H H O O H H H H PD1 PDBDM: OPT: E(RCAM-B3LYP) = C C C C C N H H H C H H C H H N N C H S9
10 H H C H H H C H H H C H H H PD1Cu + PDBDMCu: OPT: E(RCAM-B3LYP) = C C C C C N H H H C H H C H H N N C H H H C H H H C H H H S10
11 C H H H Cu PD1Cu(H 2 O) 2+ PDBDMCu2W1: OPT: E(UCAM-B3LYP) = C C C C C N H H H C H H C H H N N C H H H C H H H C H H H C H H H Cu O H H S11
12 PI1 DIPMmethyl: OPT: E(RCAM-B3LYP) = C C C C C N H H H C H H C H H C C H C H H C C H C H H N N N N PI1Cu + DIPMmethylCu: OPT: E(RCAM-B3LYP) = C C C C C S12
13 N H H H C H H C H H C C H C H H C C H C H H N N N N Cu PI1Cu(H 2 O) 2+ DIPMmethylCu2W1: OPT: E(UCAM-B3LYP) = C C C C C N H H H C H H C H H C S13
14 C H C H H C C H C H H N N N N Cu O H H PI0 DIPM: OPT: E(RCAM-B3LYP) = C C C C C N H H H C C H C H H C C H C H H N N N S14
15 N PI0Cu + DIPMCu: OPT: E(RCAM-B3LYP) = C C C C C N H H H C C H C H H C C H C H H N N N N Cu PI0Cu(H 2 O) 2+ DIPMCu2W1: OPT: E(UCAM-B3LYP) = C C C C C N H S15
16 H H C C H C H H C C H C H H N N N N Cu O H H SD2 LTAM: OPT: E(RCAM-B3LYP) = S C H H C H H C H H C H H N N C H H H C H S16
17 H H C H H H C H H H SD2Cu + LTAMCu: OPT: E(RCAM-B3LYP) = S C H H C H H C H H C H H N N Cu C H H H C H H H C H H H C H H H S17
18 SD2Cu(H 2 O) 2+ LTAMCu2W1: OPT: E(UCAM-B3LYP) = S C H H C H H C H H C H H N N C H H H C H H H C H H H C H H H Cu O H H SD3 SDPAM: OPT: E(RCAM-B3LYP) = S S18
19 C H H C H H C H H C H H C H H C H H N N C H H H C H H H C H H H C H H H SD3Cu + SDPAMCu: OPT: E(RCAM-B3LYP) = S C H H C H H S19
20 C H H C H H C H H C H H N N Cu C H H H C H H H C H H H C H H H SD3Cu(H 2 O) 2+ SDPAMCu2W1: OPT: E(UCAM-B3LYP) = S C H H C H H C H H C H S20
21 H C H H C H H N N C H H H C H H H C H H H C H H H Cu O H H SI1 LTAP: OPT: E(RCAM-B3LYP) = S C H H C H H C C H C H C S21
22 C H C H N N N N H H SI1Cu + LTAPCu : OPT: E(RCAM-B3LYP) = S C H H C H H C C H C H C C H C H N N N N Cu H H SI1Cu(H 2 O) 2+ LTAPCu2W1: OPT: E(UCAM-B3LYP) = S22
23 S C H H C H H C C H C H C C H C H N N N N H H Cu O H H SI2 LTAM: OPT: E(RCAM-B3LYP) = S C H H C H H C H H C H H N N C S23
24 H H H C H H H C H H H C H H H SI2Cu + LTAMCu: OPT: E(RCAM-B3LYP) = S C H H C H H C H H C H H N N Cu C H H H C H H H C H H H S24
25 C H H H SI2Cu(H 2 O) 2+ LTAMCu2W1: OPT: E(UCAM-B3LYP) = S C H H C H H C H H C H H N N C H H H C H H H C H H H C H H H Cu O H H S25
26 Table S2. Computed data for all structures listed in Table S1 Compound Energy(SB) a Energy(LB) a ZPVE H corr S (1atm) Energy (IPCM) b n Entropy (1M) G gas G soln G aq c hartree hartree hartree hartree cal/mol-k hartree J/mol-K hartree kj/mol hartree H H 2 O Cu(H 2 O) 2 + Cu(H 2 O) 3 + Cu(H 2 O) 4 2+ Cu(H 2 O) (His) (His) 2 Cu (His) 2 Cu(H 2 O) PBT2H PBT PBT2Cu PBT2Cu(H 2 O) PD PD1Cu PD1Cu(H 2 O) PI PI1Cu S26
27 PI1Cu(H 2 O) PI PI0Cu PI0Cu(H 2 O) SD SD2Cu SD2Cu(H 2 O) SD SD3Cu SD3Cu(H 2 O) SI SI1Cu SI1Cu(H 2 O) SI SI2Cu SI2Cu(H 2 O) a b CAM-B3LYP; SB = 6-31+G(d); LB = G(2df,2p) CAM-B3LYP/6-31+G(d) SCRF=IPCM c G aq used to calculate all quantities in Figures 1,2,4-6 S27
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