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

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

1,2,* , 2
, 2
 and 1
Received: 30 January 2014; in revised form: 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.
Keywords: β-secretase; BACE-1; inhibitor; molecular modelling; docking studies; validation β-secretase; BACE-1; inhibitor; molecular modelling; docking studies; validation
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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.

AMA Style

Bajda M, Jończyk J, Malawska B, Filipek S. Application of Computational Methods for the Design of BACE-1 Inhibitors: Validation of in Silico Modelling. International Journal of Molecular Sciences. 2014; 15(3):5128-5139.

Chicago/Turabian Style

Bajda, Marek; Jończyk, Jakub; Malawska, Barbara; Filipek, Sławomir. 2014. "Application of Computational Methods for the Design of BACE-1 Inhibitors: Validation of in Silico Modelling." Int. J. Mol. Sci. 15, no. 3: 5128-5139.



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