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Int. J. Mol. Sci. 2014, 15(3), 5128-5139; doi:10.3390/ijms15035128

Application of Computational Methods for the Design of BACE-1 Inhibitors: Validation of in Silico Modelling

1
Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
2
Department of Physicochemical Drug Analysis, Faculty of Pharmacy, Medical College, Jagiellonian University, Medyczna 9, 30-688 Cracow, Poland
*
Author to whom correspondence should be addressed.
Received: 30 January 2014 / Revised: 13 March 2014 / Accepted: 13 March 2014 / Published: 24 March 2014
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Abstract

β-Secretase (BACE-1) constitutes an important target for search of anti-Alzheimer’s drugs. The first inhibitors of this enzyme were peptidic compounds with high molecular weight and low bioavailability. Therefore, the search for new efficient non-peptidic inhibitors has been undertaken by many scientific groups. We started our work from the development of in silico methodology for the design of novel BACE-1 ligands. It was validated on the basis of crystal structures of complexes with inhibitors, redocking, cross-docking and training/test sets of reference ligands. The presented procedure of assessment of the novel compounds as β-secretase inhibitors could be widely used in the design process. View Full-Text
Keywords: β-secretase; BACE-1; inhibitor; molecular modelling; docking studies; validation β-secretase; BACE-1; inhibitor; molecular modelling; docking studies; validation
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Bajda, M.; Jończyk, J.; Malawska, B.; Filipek, S. Application of Computational Methods for the Design of BACE-1 Inhibitors: Validation of in Silico Modelling. Int. J. Mol. Sci. 2014, 15, 5128-5139.

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