Next Article in Journal
Structure and Antitumor and Immunomodulatory Activities of a Water-Soluble Polysaccharide from Dimocarpus longan Pulp
Next Article in Special Issue
The Application of an Emerging Technique for Protein–Protein Interaction Interface Mapping: The Combination of Photo-Initiated Cross-Linking Protein Nanoprobes with Mass Spectrometry
Previous Article in Journal
Synthesis and Biological Evaluation of 2-Aminobenzamide Derivatives as Antimicrobial Agents: Opening/Closing Pharmacophore Site
Previous Article in Special Issue
Comparative Molecular Dynamics Simulations of Mitogen-Activated Protein Kinase-Activated Protein Kinase 5
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2014, 15(3), 5128-5139; https://doi.org/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
Full-Text   |   PDF [373 KB, uploaded 19 June 2014]   |  

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
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Supplementary material

SciFeed

Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top