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1
Di Pietro, O
,
Viayna E
,
Vicente-Garcia E
,
Bartolini M
,
Ramon R
,
Juarez-Jimenez J
,
Clos MV
,
Perez B
,
Andrisano V
,
Luque FJ
et al.
. 2014.
1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: Synthesis, pharmacological evaluation and mechanistic studies
.
European Journal of Medicinal Chemistry. 73
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3
Dvir, H
,
Wong DM
,
Harel M
,
Barril X
,
Orozco M
,
Luque FJ
,
Munoz-Torrero D
,
Camps P
,
Rosenberry TL
,
Silman I
et al.
. 2002.
3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates
.
Biochemistry. 41(9):2970-2981.
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4
Brough, PA
,
Aherne W
,
Barril X
,
Borgognoni J
,
Boxall K
,
Cansfield JE
,
Cheung KM
,
Collins I
,
Davies NG
,
Drysdale MJ
et al.
. 2008.
4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer
.
Journal of medicinal chemistry. 51(2):196-218.
Abstract
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C
Brough, PA
,
Barril X
,
Borgognoni J
,
Chene P
,
Davies NG
,
Davis B
,
Drysdale MJ
,
Dymock B
,
Eccles SA
,
Garcia-Echeverria C
et al.
. 2009.
Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone
.
Journal of medicinal chemistry. 52(15):4794-4809.
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Rodríguez-Amigo, B
,
Delcanale P
,
Rotger G
,
Juárez-Jiménez J
,
Abbruzzetti S
,
Summer A
,
Agut M
,
Luque F.J
,
Nonell S
,
Viappiani C
. 2015.
The complex of hypericin with β-lactoglobulin has antimicrobial activity with potential applications in dairy industry
.
Journal of Dairy Science. 98:89-94.
Abstract
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D
Noy, A
,
Meyer T
,
Rueda M
,
Ferrer C
,
Valencia A
,
Perez A
,
de la Cruz X
,
Lopez-Bes JM
,
Pouplana R
,
Fernandez-Recio J
et al.
. 2006.
Data mining of molecular dynamics trajectories of nucleic acids
.
Journal of Biomolecular Structure & Dynamics. 23(4):447-456.
Abstract
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Baurin, N
,
Aboul-Ela F
,
Barril X
,
Davis B
,
Drysdale M
,
Dymock B
,
Finch H
,
Fromont C
,
Richardson C
,
Simmonite H
et al.
. 2004.
Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets
.
Journal of chemical information and computer sciences. 44(6):2157-2166.
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Munoz-Ruiz, P
,
Rubio L
,
Garcia-Palomero E
,
Dorronsoro I
,
del Monte-Millan M
,
Valenzuela R
,
Usan P
,
de Austria C
,
Bartolini M
,
Andrisano V
et al.
. 2005.
Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease
.
Journal of medicinal chemistry. 48(23):7223-7233.
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Gallego, J
,
Luque FJ
,
Orozco M
,
Burgos C
,
Alvarez-Builla J
,
Rodrigo MM
,
Gago F
. 1994.
DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions
.
Journal of medicinal chemistry. 37(11):1602-1609.
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Alonso, D
,
Dorronsoro I
,
Rubio L
,
Munoz P
,
Garcia-Palomero E
,
Monte DM
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
,
Castro A
et al.
. 2005.
Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE
.
Bioorganic & medicinal chemistry. 13(24):6588-6597.
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E
Rey-Carrizo, M
,
Barniol-Xicota M
,
Ma C
,
Frigole-Vivas M
,
Torres E
,
Naesens L
,
Llabres S
,
Juarez-Jimenez J
,
Luque FJ
,
DeGrado WF
et al.
. 2014.
Easily accessible polycyclic amines that inhibit the wild-type and amantadine-resistant mutants of the M2 channel of influenza A virus
.
Journal of Medicinal Chemistry. 57
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Curutchet, C
,
Cramer CJ
,
Truhlar DG
,
Ruiz-Lopez MF
,
Rinaldi D
,
Orozco M
,
Luque FJ
. 2003.
Electrostatic component of solvation: Comparison of SCRF continuum models
.
Journal of Computational Chemistry. 24(3):284-297.
Abstract
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Preciado, S
,
Vicente-Garcia E
,
Llabres S
,
Luque FJ
,
Rodolfo L
. 2012.
Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich–Ritter Transformation
.
Angew. Chem. Int. Ed.. 51
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Juarez-Jimenez, J
,
Mendes E
,
Galdeano C
,
Martins C
,
Silva DB
,
Marco-Contelles J
,
Carreiras MC
,
Luque FJ
,
Ramsay RR
. 2014.
Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies
.
Biochimica Biophysica Acta – Proteins Proteinomics. 1844
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F
Howes, R
,
Barril X
,
Dymock BW
,
Grant K
,
Northfield CJ
,
Robertson AG
,
Surgenor A
,
Wayne J
,
Wright L
,
James K
et al.
. 2006.
A fluorescence polarization assay for inhibitors of Hsp90
.
Analytical Biochemistry. 350(2):202-213.
Abstract
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G
Rueda, M
,
Luque FJ
,
Orozco M
. 2006.
G-quadruplexes can maintain their structure in the gas phase
.
Journal of the American Chemical Society. 128(11):3608-3619.
Abstract
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H
Aleman, C
,
Roca R
,
Luque FJ
,
Orozco M
. 1997.
Helical preferences of alanine, glycine, and aminoisobutyric homopeptides
.
Proteins. 28(1):83-93.
Abstract
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Galdeano, C
,
Viayna E
,
Sola I
,
Formosa X
,
Camps P
,
Badia A
,
Clos MV
,
Relat J
,
Ratia M
,
Bartolini M
et al.
. 2012.
Huprine–Tacrine Heterodimers as Anti-Amyloidogenic Compounds of Potential Interest against Alzheimer’s and Prion Diseases
.
J. Med. Chem. . 55
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I
Sharp, SY
,
Prodromou C
,
Boxall K
,
Powers MV
,
Holmes JL
,
Box G
,
Matthews TP
,
Cheung KM
,
Kalusa A
,
James K
et al.
. 2007.
Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues
.
Molecular cancer therapeutics. 6(4):1198-1211.
Abstract
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K
Oliveira, A
,
Allegri A
,
Bidon-Chanal A
,
Knipp M
,
Roitberg A
,
Abbruzzetti S
,
Viappiani C
,
Luque FJ
. 2013.
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Delta1-3 mutant
.
Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1711-1721.
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M
Llabres, S
,
Garcia-Rafes S
,
Cristobal-Lecina E
,
Riera A
,
Borrell JI
,
Camarasa J
,
Pubill D
,
Luque FJ
,
Escubedo E
. 2014.
Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: Synthesis, pharmacological evaluation and mechanistic studies
.
European Journal of Medicinal Chemistry. 81
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Pouplana, R
,
Lozano JJ
,
Ruiz J
. 2002.
Molecular modelling of the differential interaction between several non-steroidal anti-inflammatory drugs and human prostaglandin endoperoxide H synthase-2 (h-PGHS-2)
.
Journal of molecular graphics & modelling. 20(4):329-343.
Abstract
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N
Rueda, M
,
Luque FJ
,
Orozco M
. 2005.
Nature of minor-groove binders-DNA complexes in the gas phase
.
Journal of the American Chemical Society. 127(33):11690-11698.
Abstract
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Rey-Carrizo, M
,
Gazzarrini S
,
Llabrés S
,
Frigolé-Vivas M
,
Juárez-Jiménez J
,
Font-Bardia M
,
Naesens L
,
Moroni A
,
Luque JF
,
Vázquez S
. 2015.
New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode
.
European Journal of Medicinal Chemistry. 96:318-329.
Abstract
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Leon, R
,
de los Rios C
,
Marco-Contelles J
,
Huertas O
,
Barril X
,
Luque FJ
,
Lopez MG
,
Garcia AG
,
Villarroya M
. 2008.
New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection properties
.
Bioorganic & medicinal chemistry. 16(16):7759-7769.
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