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Investigating Cryptic Binding Sites by Molecular Dynamics Simulations.
Kuzmanic A, Bowman GR, Juarez-Jimenez J, Michel J, Gervasio FL. Kuzmanic A, et al. Among authors: juarez jimenez j. Acc Chem Res. 2020 Mar 17;53(3):654-661. doi: 10.1021/acs.accounts.9b00613. Epub 2020 Mar 5. Acc Chem Res. 2020. PMID: 32134250 Free PMC article. Review.
A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
De Simone A, Georgiou C, Ioannidis H, Gupta AA, Juárez-Jiménez J, Doughty-Shenton D, Blackburn EA, Wear MA, Richards JP, Barlow PN, Carragher N, Walkinshaw MD, Hulme AN, Michel J. De Simone A, et al. Among authors: juarez jimenez j. Chem Sci. 2018 Oct 23;10(2):542-547. doi: 10.1039/c8sc03831g. eCollection 2019 Jan 14. Chem Sci. 2018. PMID: 30746096 Free PMC article.
A fluorogenic probe for granzyme B enables in-biopsy evaluation and screening of response to anticancer immunotherapies.
Scott JI, Mendive-Tapia L, Gordon D, Barth ND, Thompson EJ, Cheng Z, Taggart D, Kitamura T, Bravo-Blas A, Roberts EW, Juarez-Jimenez J, Michel J, Piet B, de Vries IJ, Verdoes M, Dawson J, Carragher NO, Connor RAO, Akram AR, Frame M, Serrels A, Vendrell M. Scott JI, et al. Among authors: juarez jimenez j. Nat Commun. 2022 May 2;13(1):2366. doi: 10.1038/s41467-022-29691-w. Nat Commun. 2022. PMID: 35501326 Free PMC article.
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.
Juárez-Jiménez J, Mendes E, Galdeano C, Martins C, Silva DB, Marco-Contelles J, do Carmo Carreiras M, Luque FJ, Ramsay RR. Juárez-Jiménez J, et al. Biochim Biophys Acta. 2014 Feb;1844(2):389-97. doi: 10.1016/j.bbapap.2013.11.003. Epub 2013 Nov 15. Biochim Biophys Acta. 2014. PMID: 24247011
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.
Di Pietro O, Viayna E, Vicente-García E, Bartolini M, Ramón R, Juárez-Jiménez J, Clos MV, Pérez B, Andrisano V, Luque FJ, Lavilla R, Muñoz-Torrero D. Di Pietro O, et al. Eur J Med Chem. 2014 Feb 12;73:141-52. doi: 10.1016/j.ejmech.2013.12.008. Epub 2013 Dec 18. Eur J Med Chem. 2014. PMID: 24389509 Free article.
34 results