PICKAPEP: An application for parameter calculation and visualization of cyclized and modified peptidomimetics.

Autor: Erckes V; Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Laboratory of Pharmaceutical Analytics, ETH Zurich, Zurich, Switzerland., Hilleke M; Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Laboratory of Computer-Assisted Drug Design, ETH Zurich, Zurich, Switzerland., Isert C; Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Laboratory of Computer-Assisted Drug Design, ETH Zurich, Zurich, Switzerland., Steuer C; Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Laboratory of Pharmaceutical Analytics, ETH Zurich, Zurich, Switzerland.
Jazyk: angličtina
Zdroj: Journal of peptide science : an official publication of the European Peptide Society [J Pept Sci] 2024 Dec; Vol. 30 (12), pp. e3646. Date of Electronic Publication: 2024 Jul 31.
DOI: 10.1002/psc.3646
Abstrakt: The interest in peptides and especially in peptidomimetic structures has risen enormously in the past few years. Novel modification strategies including nonnatural amino acids, sophisticated cyclization strategies, and side chain modifications to improve the pharmacokinetic properties of peptides are continuously arising. However, a calculator tool accompanying the current development in peptide sciences towards modified peptides is missing. Herein, we present the application PICKAPEP, enabling the virtual construction and visualization of peptidomimetics ranging from well-known cyclized and modified peptides such as ciclosporin A up to fully self-designed peptide-based structures with custom amino acids. Calculated parameters include the molecular weight, the water-octanol partition coefficient, the topological polar surface area, the number of rotatable bonds, and the peptide SMILES code. To our knowledge, PICKAPEP is the first tool allowing users to add custom amino acids as building blocks and also the only tool giving the possibility to process large peptide libraries and calculate parameters for multiple peptides at once. We believe that PICKAPEP will support peptide researchers in their work and will find wide application in current as well as future peptide drug development processes. PICKAPEP is available open source for Windows and Mac operating systems (https://www.research-collection.ethz.ch/handle/20.500.11850/681174).
(© 2024 The Author(s). Journal of Peptide Science published by European Peptide Society and John Wiley & Sons Ltd.)
Databáze: MEDLINE
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