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Home Research PH-dependent Opioids

PH-dependent Opioids

The goal of this project is design of pain relief drugs (opioids), which should be active only in inflamed tissue and therefore have reduced side effects compared to conventional opioids. We managed to develop a candidate, which was synthesized by the ASCA GmbH in Berlin. The opioid is currently undergoing in-vivo and in-vitro experiments at the Charité Berlin.

PH-dependent Opioids
Group
Computational Molecular Design
Heads
Weber, PD Dr. Marcus
Stein, Prof. Dr. Christoph
Partners
Charité (Christoph Stein, Viola Spahn)
Related projects
Molecular Simulation of Drug-Receptor-Interactions
Funding
Charite

Publications

2019
pKa of opioid ligands as a discriminating factor for side effects Scientific Reports, Vol.9, p. 19344, 2019 Giovanna Del Vecchio, Dominika Labuz, Julia Temp, Viola Seitz, Michael Kloner, Roger Negrete, Antonio Rodriguez-Gaztelumendi, Marcus Weber, Halina Machelska, Christoph Stein BibTeX
DOI
2018
An AKAP-Lbc-RhoA interaction inhibitor promotes the translocation of aquaporin-2 to the plasma membrane of renal collecting duct principal cells PLOS ONE, 13(1), pp. e0191423-e0191423, 2018 Katharina Schrade, Jessica Tröger, Adeep Eldashan, Kerstin Zühlke, Kamal R. Abdul Azees, Jonathan M. Elkins, Martin Neuenschwander, Andreas Oder, Mohamed Elkewedi, Sarah Jaksch, Karsten Andrae, Jinliang Li, Jaoa Fernandes, Paul Markus Müller, Stephan Grunwald, Stephen F. Marino, Tanja Vukicevic, Jenny Eichhorst, Burkhard Wiesner, Marcus Weber, Michael Kapiloff, Oliver Rocks, Oliver Daumke, Thomas Wieland, Stefan Knapp, Jens Peter von Kries, Enno Klussmann BibTeX
DOI
Opioid receptor signaling, analgesic and side effects induced by a computationally designed pH-dependent agonist Scientific Reports, Vol.8, p. 8965, 2018 Viola Spahn, Giovanna Del Vecchio, Antonio Rodriguez-Gaztelumendi, Julia Temp, Dominika Labuz, Michael Kloner, Marco Reidelbach, Halina Machelska, Marcus Weber, Christoph Stein BibTeX
2017
A nontoxic pain killer designed by modeling of pathological receptor conformations Science, 355(6328), pp. 966-969, 2017 Viola Spahn, Giovanna Del Vecchio, Dominika Labuz, Antonio Rodriguez-Gaztelumendi, N. Massaly, Julia Temp, Vedat Durmaz, P. Sabri, Marco Reidelbach, Halina Machelska, Marcus Weber, Christoph Stein BibTeX
DOI
Supplementary simulation data for Science Manuscript ai8636 2017 Marcus Weber, Vedat Durmaz, Peggy Sabri, Marco Reidelbach BibTeX
DOI
2014
Markov Model Theory An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation, Vol.797, pp. 23-44, Gregory R. Bowman, Vijay S. Pande, Frank Noé (Eds.), Springer, 2014 Marco Sarich, Christof Schütte BibTeX
DOI
Mathematics without pain MATHEON-Mathematics for Key Technologies, Vol.1, pp. 26-28, Peter Deuflhard, Martin Grötschel, Dietmar Hömberg, Ulrich Horst, Jürg Kramer, Volker Mehrmann, Konrad Polthier, Frank Schmidt, Martin Skutella, Jürgen Sprekels (Eds.), European Mathematical Society, 2014 Peter Deuflhard, Marcus Weber BibTeX
DOI
ZIBgridfree: Efficient Conformational Analysis by Partition-of-Unity Coupling Journal of Mathematical Chemistry, 52(3), pp. 781-804, 2014 (preprint available as ZIB-Report 13-58) Alexander Bujotzek, Ole Schütt, Adam Nielsen, Konstantin Fackeldey, Marcus Weber PDF (ZIB-Report)
BibTeX
DOI
2013
Adaptive Spectral Clustering in Molecular Simulation. In: Studies in Classification, Data Analysis, and Knowledge Organization XIV: Classification and Data Mining, A. Giusti, G. Ritter, M. Vichi (Eds.), Springer Series, pp. 147-157, 2013 Marcus Weber BibTeX
Adaptive spectral clustering with application to tripeptide conformation analysis The Journal of Chemical Physics, Vol.139, pp. 110-194, 2013 Fiete Haack, Konstantin Fackeldey, Susanna Röblitz, Olga Scharkoi, Marcus Weber, Burkhard Schmidt BibTeX
DOI
Fentanyl derivatives as pH-dependent opioid receptor agonists European Patent Application, Bulletin 2013/08, 2013 Christoph Stein, Marcus Weber, Christian Zöllner, Olga Scharkoi PDF
BibTeX
Medizin aus dem Computer Der Anaesthesist, 62(7), pp. 561-557, 2013 Karsten Andrae, Vedat Durmaz, Konstantin Fackeldey, Olga Scharkoi, Marcus Weber BibTeX
DOI
Method and system for identifying compounds that bind and preferably activate a target opioid receptor in a pH-dependent manner European Patent Application, Bulletin 2013/28, 2013 Christoph Stein, Marcus Weber, Olga Scharkoi, Peter Deuflhard PDF
BibTeX
2012
A Meshless Method for Conformational Analysis Master's thesis, Freie Universität Berlin, Marcus Weber (Advisor), 2012 Han Cheng Lie BibTeX