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.

Publikationen

2019 2018 2017 2014 2013 2012

2019
Giovanna Del Vecchio, Dominika Labuz, Julia Temp, Viola Seitz, Michael Kloner, Roger Negrete, Antonio Rodriguez-Gaztelumendi, Marcus Weber, Halina Machelska, Christoph Stein	pKa of opioid ligands as a discriminating factor for side effects	Scientific Reports, Vol.9, p. 19344, 2019	BibTeX DOI
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	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	BibTeX DOI
Viola Spahn, Giovanna Del Vecchio, Antonio Rodriguez-Gaztelumendi, Julia Temp, Dominika Labuz, Michael Kloner, Marco Reidelbach, Halina Machelska, Marcus Weber, Christoph Stein	Opioid receptor signaling, analgesic and side effects induced by a computationally designed pH-dependent agonist	Scientific Reports, Vol.8, p. 8965, 2018	BibTeX
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	A nontoxic pain killer designed by modeling of pathological receptor conformations	Science, 355(6328), pp. 966-969, 2017	BibTeX DOI
Marcus Weber, Vedat Durmaz, Peggy Sabri, Marco Reidelbach	Supplementary simulation data for Science Manuscript ai8636	2017	BibTeX DOI
2014
Marco Sarich, Christof Schütte	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	BibTeX DOI
Peter Deuflhard, Marcus Weber	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	BibTeX DOI
Alexander Bujotzek, Ole Schütt, Adam Nielsen, Konstantin Fackeldey, Marcus Weber	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)	PDF (ZIB-Report) BibTeX DOI
2013
Marcus Weber	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	BibTeX
Fiete Haack, Konstantin Fackeldey, Susanna Röblitz, Olga Scharkoi, Marcus Weber, Burkhard Schmidt	Adaptive spectral clustering with application to tripeptide conformation analysis	The Journal of Chemical Physics, Vol.139, pp. 110-194, 2013	BibTeX DOI
Christoph Stein, Marcus Weber, Christian Zöllner, Olga Scharkoi	Fentanyl derivatives as pH-dependent opioid receptor agonists	European Patent Application, Bulletin 2013/08, 2013	PDF BibTeX
Karsten Andrae, Vedat Durmaz, Konstantin Fackeldey, Olga Scharkoi, Marcus Weber	Medizin aus dem Computer	Der Anaesthesist, 62(7), pp. 561-557, 2013	BibTeX DOI
Christoph Stein, Marcus Weber, Olga Scharkoi, Peter Deuflhard	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	PDF BibTeX
2012
Han Cheng Lie	A Meshless Method for Conformational Analysis	Master's thesis, Freie Universität Berlin, Marcus Weber (Advisor), 2012	BibTeX