Llabrés S - Search Results

1

Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations.

Valdivia A, Luque FJ, Llabrés S. Valdivia A, et al. Among authors: llabres s. J Chem Inf Model. 2024 Jan 8;64(1):189-204. doi: 10.1021/acs.jcim.3c01319. Epub 2023 Dec 28. J Chem Inf Model. 2024. PMID: 38152929 Free PMC article.

2

Mechanism of the Pseudoirreversible Binding of Amantadine to the M2 Proton Channel.

Llabrés S, Juárez-Jiménez J, Masetti M, Leiva R, Vázquez S, Gazzarrini S, Moroni A, Cavalli A, Luque FJ. Llabrés S, et al. J Am Chem Soc. 2016 Nov 30;138(47):15345-15358. doi: 10.1021/jacs.6b07096. Epub 2016 Nov 16. J Am Chem Soc. 2016. PMID: 27933932

3

Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: synthesis, pharmacological evaluation and mechanistic studies.

Llabrés S, García-Ratés S, Cristóbal-Lecina E, Riera A, Borrell JI, Camarasa J, Pubill D, Luque FJ, Escubedo E. Llabrés S, et al. Eur J Med Chem. 2014 Jun 23;81:35-46. doi: 10.1016/j.ejmech.2014.04.044. Epub 2014 May 2. Eur J Med Chem. 2014. PMID: 24942641 Free article.

4

New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode.

Rey-Carrizo M, Gazzarrini S, Llabrés S, Frigolé-Vivas M, Juárez-Jiménez J, Font-Bardia M, Naesens L, Moroni A, Luque FJ, Vázquez S. Rey-Carrizo M, et al. Among authors: llabres s. Eur J Med Chem. 2015;96:318-29. doi: 10.1016/j.ejmech.2015.04.030. Epub 2015 Apr 14. Eur J Med Chem. 2015. PMID: 25899336 Free article.

5

On the Binding of Congo Red to Amyloid Fibrils.

Espargaró A, Llabrés S, Saupe SJ, Curutchet C, Luque FJ, Sabaté R. Espargaró A, et al. Among authors: llabres s. Angew Chem Int Ed Engl. 2020 May 18;59(21):8104-8107. doi: 10.1002/anie.201916630. Epub 2020 Feb 19. Angew Chem Int Ed Engl. 2020. PMID: 32073233

6

Exploration of forbidden Povarov processes as a source of unexpected reactivity: a multicomponent Mannich-Ritter transformation.

Preciado S, Vicente-García E, Llabrés S, Luque FJ, Lavilla R. Preciado S, et al. Among authors: llabres s. Angew Chem Int Ed Engl. 2012 Jul 9;51(28):6874-7. doi: 10.1002/anie.201202927. Epub 2012 May 31. Angew Chem Int Ed Engl. 2012. PMID: 22653883

7

Evolution of a multicomponent system: computational and mechanistic studies on the chemo- and stereoselectivity of a divergent process.

Llabrés S, Vicente-García E, Preciado S, Guiu C, Pouplana R, Lavilla R, Luque FJ. Llabrés S, et al. Chemistry. 2013 Sep 27;19(40):13355-61. doi: 10.1002/chem.201302072. Epub 2013 Aug 14. Chemistry. 2013. PMID: 24078415

8

Easily accessible polycyclic amines that inhibit the wild-type and amantadine-resistant mutants of the M2 channel of influenza A virus.

Rey-Carrizo M, Barniol-Xicota M, Ma C, Frigolé-Vivas M, Torres E, Naesens L, Llabrés S, Juárez-Jiménez J, Luque FJ, DeGrado WF, Lamb RA, Pinto LH, Vázquez S. Rey-Carrizo M, et al. Among authors: llabres s. J Med Chem. 2014 Jul 10;57(13):5738-47. doi: 10.1021/jm5005804. Epub 2014 Jun 30. J Med Chem. 2014. PMID: 24941437 Free PMC article.

9

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes.

Juárez-Jiménez J, Tew P, O Connor M, Llabrés S, Sage R, Glowacki D, Michel J. Juárez-Jiménez J, et al. Among authors: llabres s. J Chem Inf Model. 2020 Dec 28;60(12):6344-6354. doi: 10.1021/acs.jcim.0c00221. Epub 2020 Nov 12. J Chem Inf Model. 2020. PMID: 33180485

10

Energetics of a protein disorder-order transition in small molecule recognition.

Mendoza-Martinez C, Papadourakis M, Llabrés S, Gupta AA, Barlow PN, Michel J. Mendoza-Martinez C, et al. Among authors: llabres s. Chem Sci. 2022 Apr 4;13(18):5220-5229. doi: 10.1039/d2sc00028h. eCollection 2022 May 11. Chem Sci. 2022. PMID: 35655546 Free PMC article.

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