SCOPUS 정보 검색 플랫폼

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 1, 2011, Pages 21-30

In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases

(5) Rodríguez Rodríguez, Cristina a Rimola, Albert a Alí Torres, Jorge a Sodupe, Mariona a González Duarte, Pilar a

a UNIVERSITAT AUTÒNOMA DE BARCELONA (Spain)

Author keywords

Blood brain barrier; DFT; Metal ion chelator; Neurodegenerative disease; Virtual screening

Indexed keywords

BINDING SITES; CHELATION; DIAGNOSIS; METAL COMPLEXES; METAL IONS; METALS; MOLECULAR MODELING; MOLECULES; PHARMACOKINETICS; QUANTUM THEORY; SCAFFOLDS;

BINDING-SITES; BLOOD-BRAIN BARRIER; CHELATING COMPOUND; CHELATING PROPERTIES; COORDINATING PROPERTIES; DFT; IN-SILICO; METAL ION CHELATORS; PHARMACOKINETIC PROPERTIES; VIRTUAL SCREENING;

NEURODEGENERATIVE DISEASES;

2 (METHYL)THIOANILINE; 2 [(ALLYLTHIO)METHYL] 1H BENZO[D]IMIDAZOLE; 2 [(METHYLTHIO)METHYL] 1H BENZO[D]IMIDAZOLE; 8 (ALLYLTHIO)QUINOLINE; 8 (METHYL)THIOQUINOLINE; CHELATING AGENT; CUPRIC ION; MOLECULAR SCAFFOLD; UNCLASSIFIED DRUG; ZINC ION; ZINC OXIDE;

ARTICLE; BINDING AFFINITY; BLOOD BRAIN BARRIER; CALCULATION; CHEMICAL ANALYSIS; COMPLEX FORMATION; COMPUTER AIDED DESIGN; COMPUTER ANALYSIS; CONCEPTUAL FRAMEWORK; CONTROLLED STUDY; DEGENERATIVE DISEASE; DRUG BINDING SITE; DRUG DESIGN; DRUG STRUCTURE; GEOMETRY; METAL BINDING; MOLECULAR WEIGHT; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUANTUM CHEMISTRY; VIRTUAL SCREENING;

EID: 78651243303 PISSN: 0920654X EISSN: 15734951 Source Type: Journal
DOI: 10.1007/s10822-010-9396-7 Document Type: Article

Times cited : (16)

References (58)

1
- 0031024171
- Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
- DOI 10.1016/S0169-409X(96)00423-1, PII S0169409X96004231
- CA Lipinski F Lombardo BW Dominy PJ Feeney 1997 Adv Drug Del Rev 23 3 1:CAS:528:DyaK2sXktlKlsQ%3D%3D 10.1016/S0169-409X(96)00423-1 (Pubitemid 27046991)
- (1997) Advanced Drug Delivery Reviews , vol.23 , Issue.1-3 , pp. 3-25
- Lipinski, C.A.¹ Lombardo, F.² Dominy, B.W.³ Feeney, P.J.⁴

2
- 0035438391
- 1:CAS:528:DC%2BD3MXlt1Okt7s%3D
- TI Oprea AM Davis SJ Teague PD Leeson 2001 J Chem Inf Comput Sci 41 5 1308 1:CAS:528:DC%2BD3MXlt1Okt7s%3D
- (2001) J Chem Inf Comput Sci , vol.41 , Issue.5 , pp. 1308
- Oprea, T.I.¹ Davis, A.M.² Teague, S.J.³ Leeson, P.D.⁴

3
- 0033981358
- Computational methods for the prediction of 'drug-likeness'
- DOI 10.1016/S1359-6446(99)01451-8, PII S1359644699014518
- DE Clark SD Pickett 2000 Drug Discov Today 5 49 1:CAS:528: DC%2BD3cXht12js7s%3D 10.1016/S1359-6446(99)01451-8 (Pubitemid 30084705)
- (2000) Drug Discovery Today , vol.5 , Issue.2 , pp. 49-58
- Clark, D.E.¹ Pickett, S.D.²

4
- 4243923552
- 1:CAS:528:DyaK1MXkslChtLY%3D 10.1021/cr980419w
- C Orvig MJ Abrams 1999 Chem Rev 99 9 2201 2204 1:CAS:528: DyaK1MXkslChtLY%3D 10.1021/cr980419w
- (1999) Chem Rev , vol.99 , Issue.9 , pp. 2201-2204
- Orvig, C.¹ Abrams, M.J.²

5
- 33745726690
- 10.1021/cr040410w
- E Gaggelli H Kozlowski D Valensin G Valensin 2006 Chem Rev 106 6 995 10.1021/cr040410w
- (2006) Chem Rev , vol.106 , Issue.6 , pp. 995
- Gaggelli, E.¹ Kozlowski, H.² Valensin, D.³ Valensin, G.⁴

6
- 70349923038
- 1:CAS:528:DC%2BD1MXltVyitbo%3D 10.1002/anie.200802808
- R Jakob-Roetne H Jacobsen 2009 Angew Chem Int Ed 48 3030 1:CAS:528:DC%2BD1MXltVyitbo%3D 10.1002/anie.200802808
- (2009) Angew Chem Int Ed , vol.48 , pp. 3030
- Jakob-Roetne, R.¹ Jacobsen, H.²

7
- 59449097016
- Faller P, Hureau C (2009) Dalton Trans (7):1080
- (2009) Dalton Trans , Issue.7 , pp. 1080
- Faller, P.¹ Hureau, C.²

8
- 70350153272
- 1:CAS:528:DC%2BD1MXhtVSlsLbP 10.1039/b807980n
- A Rauk 2009 Chem Soc Rev 38 9 2698 1:CAS:528:DC%2BD1MXhtVSlsLbP 10.1039/b807980n
- (2009) Chem Soc Rev , vol.38 , Issue.9 , pp. 2698
- Rauk, A.¹

9
- 70350686620
- 1:CAS:528:DC%2BD1MXptFChs7w%3D 10.1021/cr9000176
- LE Scott C Orvig 2009 Chem Rev 109 4885 1:CAS:528:DC%2BD1MXptFChs7w%3D 10.1021/cr9000176
- (2009) Chem Rev , vol.109 , pp. 4885
- Scott, L.E.¹ Orvig, C.²

10
- 43049150678
- 1:CAS:528:DC%2BD1cXlslKlsbY%3D 10.1016/j.cbpa.2008.02.019
- KJ Barnham AI Bush 2008 Curr Opin Chem Biol 12 222 1:CAS:528: DC%2BD1cXlslKlsbY%3D 10.1016/j.cbpa.2008.02.019
- (2008) Curr Opin Chem Biol , vol.12 , pp. 222
- Barnham, K.J.¹ Bush, A.I.²

11
- 77951714977
- 1:CAS:528:DC%2BC3cXlsVOqt7o%3D
- C Hureau I Sasaki E Gras P Faller 2010 Chem Biol Chem 11 7 950 1:CAS:528:DC%2BC3cXlsVOqt7o%3D
- (2010) Chem Biol Chem , vol.11 , Issue.7 , pp. 950
- Hureau, C.¹ Sasaki, I.² Gras, E.³ Faller, P.⁴

12
- 10744224267
- Metal-Protein Attenuation with Iodochlorhydroxyquin (Clioquinol) Targeting Aβ Amyloid Deposition and Toxicity in Alzheimer Disease: A Pilot Phase 2 Clinical Trial
- DOI 10.1001/archneur.60.12.1685
- CW Ritchie AI Bush A Mackinnon S Macfarlane M Mastwyk L MacGregor L Kiers R Cherny QX Li A Tammer D Carrington C Mavros I Volitakis M Xilinas D Ames S Davis I Volitakis M Xilinas D Ames S Davis K Beyreuther RE Tanzi CL Masters 2003 Arch Neurol 60 12 1685 10.1001/archneur.60.12.1685 (Pubitemid 37521621)
- (2003) Archives of Neurology , vol.60 , Issue.12 , pp. 1685-1691
- Ritchie, C.W.¹ Bush, A.I.² Mackinnon, A.³ Macfarlane, S.⁴ Mastwyk, M.⁵ MacGregor, L.⁶ Kiers, L.⁷ Cherny, R.⁸ Li, Q.-X.⁹ Tammer, A.¹⁰ Carrington, D.¹¹ Mavros, C.¹² Volitakis, I.¹³ Xilinas, M.¹⁴ Ames, D.¹⁵ Davis, S.¹⁶ Beyreuther, K.¹⁷ Tanzi, R.E.¹⁸ Masters, C.L.¹⁹

13
- 0027980901
- 1:CAS:528:DyaK2cXmsFaqs7k%3D 10.1126/science.8073293
- AI Bush WH Pettingell G Multhaup Md Paradis J-P Vonsattel JF Gusella K Beyreuther CL Masters RE Tanzi 1994 Science 265 5177 1464 1:CAS:528: DyaK2cXmsFaqs7k%3D 10.1126/science.8073293
- (1994) Science , vol.265 , Issue.5177 , pp. 1464
- Bush, A.I.¹ Pettingell, W.H.² Multhaup, G.³ Md, P.⁴ Vonsattel, J.-P.⁵ Gusella, J.F.⁶ Beyreuther, K.⁷ Masters, C.L.⁸ Tanzi, R.E.⁹

14
- 0032557425
- Dramatic aggregation of alzheimer by Cu(II) is induced by conditions representing physiological acidosis
- DOI 10.1074/jbc.273.21.12817
- CS Atwood RD Moir X Huang RC Scarpa NME Bacarra DM Romano MA Hartshorn RE Tanzi AI Bush 1998 J Biol Chem 273 21 12817 1:CAS:528:DyaK1cXjsVerur4%3D 10.1074/jbc.273.21.12817 (Pubitemid 28246837)
- (1998) Journal of Biological Chemistry , vol.273 , Issue.21 , pp. 12817-12826
- Atwood, C.S.¹ Moir, R.D.² Huang, X.³ Scarpa, R.C.⁴ Bacarra, N.M.E.⁵ Romano, D.M.⁶ Hartshorn, M.A.⁷ Tanzi, R.E.⁸ Bush, A.I.⁹

15
- 0027327488
- 1:CAS:528:DyaK3sXmsVeisL4%3D 10.1111/j.1471-4159.1993.tb03639.x
- PW Mantyh JR Ghilardi S Rogers E Demaster CJ Allen ER Stimson JE Maggio 1993 J Neurochem 61 3 1171 1:CAS:528:DyaK3sXmsVeisL4%3D 10.1111/j.1471-4159. 1993.tb03639.x
- (1993) J Neurochem , vol.61 , Issue.3 , pp. 1171
- Mantyh, P.W.¹ Ghilardi, J.R.² Rogers, S.³ Demaster, E.⁴ Allen, C.J.⁵ Stimson, E.R.⁶ Maggio, J.E.⁷

16
- 0030066143
- 1:CAS:528:DyaK28XnsFCrtw%3D%3D 10.1046/j.1471-4159.1996.66020723.x
- WP Esler ER Stimson JM Jennings JR Ghilardi PW Mantyh JE Maggio 1996 J Neurochem 66 2 723 1:CAS:528:DyaK28XnsFCrtw%3D%3D 10.1046/j.1471-4159.1996. 66020723.x
- (1996) J Neurochem , vol.66 , Issue.2 , pp. 723
- Esler, W.P.¹ Stimson, E.R.² Jennings, J.M.³ Ghilardi, J.R.⁴ Mantyh, P.W.⁵ Maggio, J.E.⁶

17
- 2942719733
- 1:CAS:528:DC%2BD2cXjtVyqtbw%3D 10.2174/1567269043480690
- KJ Barnham RA Cherny R Cappai S Melov CL Masters AI Bush 2004 Drug Des Rev Online 1 75 1:CAS:528:DC%2BD2cXjtVyqtbw%3D 10.2174/1567269043480690
- (2004) Drug des Rev Online , vol.1 , pp. 75
- Barnham, K.J.¹ Cherny, R.A.² Cappai, R.³ Melov, S.⁴ Masters, C.L.⁵ Bush, A.I.⁶

18
- 0034643831
- Metal binding modes of Alzheimer's amyloid β-peptide in insoluble aggregates and soluble complexes
- DOI 10.1021/bi0002479
- T Miura K Suzuki N Kohata H Takeuchi 2000 Biochemistry 39 23 7024 1:CAS:528:DC%2BD3cXjt1emsLY%3D 10.1021/bi0002479 (Pubitemid 30390396)
- (2000) Biochemistry , vol.39 , Issue.23 , pp. 7024-7031
- Miura, T.¹ Suzuki, K.² Kohata, N.³ Takeuchi, H.⁴

19
- 2442461177
- Copper binding to the amyloid-β (aβ) peptide associated with Alzheimer's disease: Folding, coordination geometry, pH dependence, stoichiometry, and affinity of Aβ-(1-28): Insights from a range of complementary spectroscopic techniques
- DOI 10.1074/jbc.M313572200
- CD Syme RC Nadal SEJ Rigby JH Viles 2004 J Biol Chem 279 18 18169 1:CAS:528:DC%2BD2cXjsVKnt7s%3D 10.1074/jbc.M313572200 (Pubitemid 38623229)
- (2004) Journal of Biological Chemistry , vol.279 , Issue.18 , pp. 18169-18177
- Syme, C.D.¹ Nadal, R.C.² Rigby, S.E.J.³ Viles, J.H.⁴

20
- 61749097242
- 1:CAS:528:DC%2BD1MXisVantw%3D%3D 10.1021/ja808073b
- SC Drew CJ Noble CL Masters GR Hanson KJ Barnham 2009 J Am Chem Soc 131 3 1195 1:CAS:528:DC%2BD1MXisVantw%3D%3D 10.1021/ja808073b
- (2009) J Am Chem Soc , vol.131 , Issue.3 , pp. 1195
- Drew, S.C.¹ Noble, C.J.² Masters, C.L.³ Hanson, G.R.⁴ Barnham, K.J.⁵

21
- 67649600828
- 1:CAS:528:DC%2BD1MXmvVektrY%3D 10.1021/ja903669a
- SC Drew CL Masters KJ Barnham 2009 J Am Chem Soc 131 25 8760 1:CAS:528:DC%2BD1MXmvVektrY%3D 10.1021/ja903669a
- (2009) J Am Chem Soc , vol.131 , Issue.25 , pp. 8760
- Drew, S.C.¹ Masters, C.L.² Barnham, K.J.³

22
- 72949092936
- 1:CAS:528:DC%2BD1MXhsVKhtr7K 10.1002/anie.200904567
- P Dorlet S Gambarelli P Faller C Hureau 2009 Angewandte Chem Int Edn 48 49 9273 1:CAS:528:DC%2BD1MXhsVKhtr7K 10.1002/anie.200904567
- (2009) Angewandte Chem Int Edn , vol.48 , Issue.49 , pp. 9273
- Dorlet, P.¹ Gambarelli, S.² Faller, P.³ Hureau, C.⁴

23
- 73249137909
- 1:CAS:528:DC%2BD1MXhsFars7bN 10.1002/anie.200904512
- C Hureau Y Coppel P Dorlet PL Solari S Sayen E Guillon L Sabater P Faller 2009 Angewandte Chem Int Edn 48 50 9522 1:CAS:528:DC%2BD1MXhsFars7bN 10.1002/anie.200904512
- (2009) Angewandte Chem Int Edn , vol.48 , Issue.50 , pp. 9522
- Hureau, C.¹ Coppel, Y.² Dorlet, P.³ Solari, P.L.⁴ Sayen, S.⁵ Guillon, E.⁶ Sabater, L.⁷ Faller, P.⁸

24
- 0037068532
- Do structurally similar molecules have similar biological activity?
- DOI 10.1021/jm020155c
- YC Martin JL Kofron LM Traphagen 2002 J Med Chem 45 19 4350 1:CAS:528:DC%2BD38XmtVCntLw%3D 10.1021/jm020155c (Pubitemid 35025581)
- (2002) Journal of Medicinal Chemistry , vol.45 , Issue.19 , pp. 4350-4358
- Martin, Y.C.¹ Kofron, J.L.² Traphagen, L.M.³

25
- 48749147313
- 1:CAS:528:DyaL3sXmtF2ltbg%3D 10.1016/0039-9140(83)80127-1
- H Barrera JC Bayón P González-Duarte J Sola J Vives 1983 Talanta 30 7 537 1:CAS:528:DyaL3sXmtF2ltbg%3D 10.1016/0039-9140(83)80127-1
- (1983) Talanta , vol.30 , Issue.7 , pp. 537
- Barrera, H.¹ Bayón, J.C.² González-Duarte, P.³ Sola, J.⁴ Vives, J.⁵

26
- 0034964390
- Treatment with a copper-zinc chelator markedly and rapidly inhibits β-amyloid accumulation in Alzheimer's disease transgenic mice
- DOI 10.1016/S0896-6273(01)00317-8
- RA Cherny CS Atwood ME Xilinas DN Gray WD Jones CA McLean KJ Barnham I Volitakis FW Fraser Y-S Kim X Huang LE Goldstein RD Moir JT Lim K Beyreuther H Zheng RE Tanzi CL Masters AI Bush 2001 Neuron 30 665 1:CAS:528: DC%2BD3MXkvFSksbw%3D 10.1016/S0896-6273(01)00317-8 (Pubitemid 32607332)
- (2001) Neuron , vol.30 , Issue.3 , pp. 665-676
- Cherny, R.A.¹ Atwood, C.S.² Xilinas, M.E.³ Gray, D.N.⁴ Jones, W.D.⁵ McLean, C.A.⁶ Barnham, K.J.⁷ Volitakis, I.⁸ Fraser, F.W.⁹ Kim, Y.-S.¹⁰ Huang, X.¹¹ Goldstein, L.E.¹² Moir, R.D.¹³ Lim, J.T.¹⁴ Beyreuther, K.¹⁵ Zheng, H.¹⁶ Tanzi, R.E.¹⁷ Masters, C.L.¹⁸ Bush, A.I.¹⁹

27
- 0027502784
- 1:CAS:528:DyaK3sXksVCntLo%3D 10.1002/pro.5560020312
- H Levine 3rd 1993 Protein Sci 2 404 1:CAS:528:DyaK3sXksVCntLo%3D 10.1002/pro.5560020312
- (1993) Protein Sci , vol.2 , pp. 404
- Levine III, H.¹

28
- 3242780853
- Su CY, Liao S, Wanner M, Fiedler J, Zhang C, Kang BS, Kaim W (2003) Dalton Trans (2):189
- (2003) Dalton Trans , Issue.2 , pp. 189
- Su, C.Y.¹ Liao, S.² Wanner, M.³ Fiedler, J.⁴ Zhang, C.⁵ Kang, B.S.⁶ Kaim, W.⁷

29
- 2942750367
- 1:CAS:528:DC%2BD2cXksVeisL8%3D 10.1021/ic0494051
- M Di Vaira C Bazzicalupi P Orioli L Messori B Bruni P Zatta 2004 Inorgan Chem 43 13 3795 1:CAS:528:DC%2BD2cXksVeisL8%3D 10.1021/ic0494051
- (2004) Inorgan Chem , vol.43 , Issue.13 , pp. 3795
- Di Vaira, M.¹ Bazzicalupi, C.² Orioli, P.³ Messori, L.⁴ Bruni, B.⁵ Zatta, P.⁶

30
- 0000462363
- 1:CAS:528:DyaK38Xpsl2huw%3D%3D 10.1063/1.461206
- DH Powell L Helm AE Merbach 1991 J Chem Phys 95 9258 1:CAS:528: DyaK38Xpsl2huw%3D%3D 10.1063/1.461206
- (1991) J Chem Phys , vol.95 , pp. 9258
- Powell, D.H.¹ Helm, L.² Merbach, A.E.³

31
- 0035323798
- Modern aspects of the Jahn-Teller effect theory and applications to molecular problems
- DOI 10.1021/cr0004411
- IB Bersuker 2001 Chem Rev 101 1067 1:CAS:528:DC%2BD3MXhslagsLY%3D 10.1021/cr0004411 (Pubitemid 35375213)
- (2001) Chemical Reviews , vol.101 , Issue.4 , pp. 1067-1114
- Bersuker, I.B.¹

32
- 2942564021
- Pursuing the leadlikeness concept in pharmaceutical research
- DOI 10.1016/j.cbpa.2004.04.003, PII S1367593104000493
- MM Hann TI Oprea 2004 Curr Opin Chem Biol 8 3 255 1:CAS:528: DC%2BD2cXkslWqsrk%3D 10.1016/j.cbpa.2004.04.003 (Pubitemid 38759400)
- (2004) Current Opinion in Chemical Biology , vol.8 , Issue.3 , pp. 255-263
- Hann, M.M.¹ Oprea, T.I.²

33
- 0032410164
- 10.3109/10611869808997889
- Hvd Waterbeemd G Camenisch G Folkers JR Chretien OA Raevsky 1998 J Drug Targeting 6 2 151 10.3109/10611869808997889
- (1998) J Drug Targeting , vol.6 , Issue.2 , pp. 151
- Hvd, W.¹ Camenisch, G.² Folkers, G.³ Chretien, J.R.⁴ Raevsky, O.A.⁵

34
- 78651235814
- Mestres J (personal communication)
- Mestres J (personal communication)

35
- 0032811868
- Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
- DOI 10.1021/js980402t
- DE Clark 1999 J Pharm Sci 88 815 1:CAS:528:DyaK1MXjvFGitbk%3D 10.1021/js980402t (Pubitemid 29398551)
- (1999) Journal of Pharmaceutical Sciences , vol.88 , Issue.8 , pp. 815-821
- Clark, D.E.¹

36
- 27144435943
- In silico predictions of blood-brain barrier penetration: Considerations to "keep in mind"
- DOI 10.1124/jpet.104.075705
- JT Goodwin DE Clark 2005 J Pharmacol Exp Ther 315 477 1:CAS:528:DC%2BD2MXhtFyhsbbO 10.1124/jpet.104.075705 (Pubitemid 41500710)
- (2005) Journal of Pharmacology and Experimental Therapeutics , vol.315 , Issue.2 , pp. 477-483
- Goodwin, J.T.¹ Clark, D.E.²

37
- 0034609833
- 1:CAS:528:DC%2BD3cXmsFeitb4%3D 10.1021/jm000942e
- P Ertl B Rohde P Selzer 2000 J Med Chem 43 20 3714 1:CAS:528: DC%2BD3cXmsFeitb4%3D 10.1021/jm000942e
- (2000) J Med Chem , vol.43 , Issue.20 , pp. 3714
- Ertl, P.¹ Rohde, B.² Selzer, P.³

38
- 78651225323
- Instant JChem 5.3.1: Instant JChem 5.3.1, ChemAxon ( http://www.chemaxon. com )
- Instant JChem 5.3.1: Instant JChem 5.3.1

39
- 0030756360
- Reactive compounds and in vitro false positives in HTS
- DOI 10.1016/S1359-6446(97)01083-0, PII S1359644697010830
- GM Rishton 1997 Drug Discov Today 2 382 1:CAS:528:DyaK2sXlvFeksL4%3D 10.1016/S1359-6446(97)01083-0 (Pubitemid 27368216)
- (1997) Drug Discovery Today , vol.2 , Issue.9 , pp. 382-384
- Rishton, G.M.¹

40
- 0034073605
- Property distribution of drug-related chemical databases
- DOI 10.1023/A:1008130001697
- TI Oprea 2000 J Comput-Aided Mol Des 14 251 1:CAS:528: DC%2BD3cXitlCktrk%3D 10.1023/A:1008130001697 (Pubitemid 30175944)
- (2000) Journal of Computer-Aided Molecular Design , vol.14 , Issue.3 , pp. 251-264
- Oprea, T.I.¹

41
- 63149091152
- Rodríguez-Rodríguez C, de Groot NS, Rimola A, Álvarez-Larena Á, Lloveras V, Vidal-Gancedo J, Ventura S, Vendrell J, Sodupe M, González-Duarte P (2009) J Am Chem Soc 131:1436
- (2009) J Am Chem Soc , vol.131 , pp. 1436
- Rodríguez-Rodríguez, C.¹ De Groot, N.S.² Rimola, A.³ Álvarez-Larena, Á.⁴ Lloveras, V.⁵ Vidal-Gancedo, J.⁶ Ventura, S.⁷ Vendrell, J.⁸ Sodupe, M.⁹ González-Duarte, P.¹⁰

42
- 78651237234
- Metamolecular, LLC. ChemWriter ( http://www.chemwriter.com )
- Metamolecular, LLC

43
- 78651249405
- CLOGP v. 4.0 for windows Claremont, USA
- CLOGP v. 4.0 for windows, BioByte Corp., Claremont, USA ( http://www.biobyte.com )

45
- 0345491105
- 1:CAS:528:DyaL1cXktFWrtbw%3D 10.1103/PhysRevB.37.785
- C Lee W Yang RG Parr 1988 Phys Rev B 37 785 1:CAS:528:DyaL1cXktFWrtbw%3D 10.1103/PhysRevB.37.785
- (1988) Phys Rev B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

46
- 0000189651
- 1:CAS:528:DyaK3sXisVWgtrw%3D 10.1063/1.464913
- AD Becke 1993 J Chem Phys 98 5648 1:CAS:528:DyaK3sXisVWgtrw%3D 10.1063/1.464913
- (1993) J Chem Phys , vol.98 , pp. 5648
- Becke, A.D.¹

47
- 0005867244
- 1:CAS:528:DyaE3cXotlSrtQ%3D%3D 10.1063/1.1673095
- AJH Wachters 1970 J Chem Phys 52 1033 1:CAS:528:DyaE3cXotlSrtQ%3D%3D 10.1063/1.1673095
- (1970) J Chem Phys , vol.52 , pp. 1033
- Wachters, A.J.H.¹

48
- 10144223417
- 1:CAS:528:DyaE2sXksVCntb0%3D 10.1063/1.433731
- PJ Hay 1977 J Chem Phys 66 4377 1:CAS:528:DyaE2sXksVCntb0%3D 10.1063/1.433731
- (1977) J Chem Phys , vol.66 , pp. 4377
- Hay, P.J.¹

49
- 0003527976
- Harper and Row New York
- McQuarrie D (1986) Statistical mechanics. Harper and Row, New York
- (1986) Statistical Mechanics
- McQuarrie, D.¹

50
- 84961980743
- J Chem Soc
- 10.1039/p29930000799
- A Klamt G Schueuermann 1993 J Chem Soc Perkin Trans 2 5 799 10.1039/p29930000799
- (1993) Perkin Trans , vol.2 , Issue.5 , pp. 799
- Klamt, A.¹ Schueuermann, G.²

51
- 84962349001
- 1:CAS:528:DC%2BD3sXivFWqsbc%3D 10.1002/jcc.10189
- M Cossi N Rega G Scalmani V Barone 2003 J Comp Chem 24 6 669 1:CAS:528:DC%2BD3sXivFWqsbc%3D 10.1002/jcc.10189
- (2003) J Comp Chem , vol.24 , Issue.6 , pp. 669
- Cossi, M.¹ Rega, N.² Scalmani, G.³ Barone, V.⁴

52
- 84961985847
- Barone V, Cossi M (1998) J Phys Chem A 102(11), pp 1995-2001
- (1998) J Phys Chem A , vol.102 , Issue.11 , pp. 1995-2001
- Barone, V.¹ Cossi, M.²

53
- 0000301294
- 1:CAS:528:DyaK1cXmvVKlsrc%3D 10.1021/jp983807a
- MD Tissandier KA Cowen WY Feng E Gundlach MH Cohen AD Earhart TR Tuttle JV Coe 1998 J Phys Chem A 102 46 9308 1:CAS:528:DyaK1cXmvVKlsrc%3D 10.1021/jp983807a
- (1998) J Phys Chem A , vol.102 , Issue.46 , pp. 9308
- Tissandier, M.D.¹ Cowen, K.A.² Feng, W.Y.³ Gundlach, E.⁴ Cohen, M.H.⁵ Earhart, A.D.⁶ Tuttle, T.R.⁷ Coe, J.V.⁸

54
- 33847100452
- 1:CAS:528:DC%2BD28XhtlWlsL%2FI 10.1021/jp065403l
- CP Kelly CJ Cramer DG Truhlar 2007 J Phys chem B 111 2 408 1:CAS:528:DC%2BD28XhtlWlsL%2FI 10.1021/jp065403l
- (2007) J Phys Chem B , vol.111 , Issue.2 , pp. 408
- Kelly, C.P.¹ Cramer, C.J.² Truhlar, D.G.³

55
- 67649854431
- 10.1073/pnas.0900914106
- R Shroff L Rulisek J Doubsky A Svatos 2009 Proc Natl Acad Sci USA 106 25 10092 10.1073/pnas.0900914106
- (2009) Proc Natl Acad Sci USA , vol.106 , Issue.25 , pp. 10092
- Shroff, R.¹ Rulisek, L.² Doubsky, J.³ Svatos, A.⁴

56
- 25844510385
- Binding affinities for models of biologically available potential Cu(II) ligands relevant to alzheimer's disease: An ab initio study
- DOI 10.1021/jp052303r
- GA Rickard R Gómez-Balderas P Brunelle DF Raffa A Rauk 2005 J Phys Chem A 109 8361 1:CAS:528:DC%2BD2MXovFWhtbg%3D 10.1021/jp052303r (Pubitemid 41396246)
- (2005) Journal of Physical Chemistry A , vol.109 , Issue.37 , pp. 8361-8370
- Rickard, G.A.¹ Gomez-Balderas, R.² Brunelle, P.³ Raffa, D.F.⁴ Rauk, A.⁵

57
- 0039623239
- Gans P, Sabatini A, Vacca A (1999) Ann Chim 89(1-2):45
- (1999) Ann Chim , vol.89 , Issue.1-2 , pp. 45
- Gans, P.¹ Sabatini, A.² Vacca, A.³

58
- 0033435874
- 1:CAS:528:DyaK1MXis1Kitr8%3D 10.1016/S0010-8545(98)00260-4
- L Alderighi P Gans A Ienco D Peters A Sabatini A Vacca 1999 Coord Chem Rev 184 1 311 1:CAS:528:DyaK1MXis1Kitr8%3D 10.1016/S0010-8545(98)00260-4
- (1999) Coord Chem Rev , vol.184 , Issue.1 , pp. 311
- Alderighi, L.¹ Gans, P.² Ienco, A.³ Peters, D.⁴ Sabatini, A.⁵ Vacca, A.⁶

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