Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors

• Ornella Di Pietro,

  Affiliation Laboratory of Pharmaceutical Chemistry, Faculty of Pharmacy and Food Sciences, and Institute of Biomedicine, University of Barcelona, Barcelona, Spain

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• Jordi Juárez-Jiménez,

  Current address: EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh, United Kingdom

  Affiliation Department of Nutrition, Food Science and Gastronomy, Faculty of Pharmacy and Food Sciences, and Institute of Biomedicine, Campus Torribera, University of Barcelona, Santa Coloma de Gramenet, Spain

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• Diego Muñoz-Torrero,

  Affiliation Laboratory of Pharmaceutical Chemistry, Faculty of Pharmacy and Food Sciences, and Institute of Biomedicine, University of Barcelona, Barcelona, Spain

  http://orcid.org/0000-0002-8140-8555

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• Charles A. Laughton ,

  * E-mail: charles.laughton@nottingham.ac.uk (CAL); fjluque@ub.edu (FJL)

  Affiliation School of Pharmacy and Centre for Biomolecular Sciences, University Park, Nottingham, United Kingdom

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• F. Javier Luque

  * E-mail: charles.laughton@nottingham.ac.uk (CAL); fjluque@ub.edu (FJL)

  Affiliation Department of Nutrition, Food Science and Gastronomy, Faculty of Pharmacy and Food Sciences, and Institute of Biomedicine, Campus Torribera, University of Barcelona, Santa Coloma de Gramenet, Spain

  http://orcid.org/0000-0002-8049-3567

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