for all, see:
Recent highlight publications (top 10):
(1) Kersten, C.*; Clower, S.; Barthels, F. Hic Sunt Dracones: Molecular Docking in Uncharted Territories with Structures from AlphaFold2 and RoseTTAfold. J. Chem. Inf. Model. 2022. https://doi.org/10.1021/acs.jcim.2c01400.
(2) Kallert, E.; Fischer, T. R.; Schneider, S.; Grimm, M.; Helm, M.; Kersten, C.* Protein-Based Virtual Screening Tools Applied for RNA-Ligand Docking Identify New Binders of the PreQ1-Riboswitch. J. Chem. Inf. Model. 2022, 62 (17), 4134–4148. https://doi.org/10.1021/acs.jcim.2c00751.
(3) Hammerschmidt, S. J.; Huber, S.; Braun, N. J.; Lander, M.; Steinmetzer, T.; Kersten, C.* Thermodynamic Characterization of a Macrocyclic Zika Virus NS2B/NS3 Protease Inhibitor and Its Acyclic Analogs. Arch. Pharm. (Weinheim). 2022, No. November. https://doi.org/10.1002/ardp.202200518.
(4) Wettstein, L.&; Knaff, P. M.&; Kersten, C.&; Müller, P.; Weil, T.; Conzelmann, C.; Müller, J. A.; Brückner, M.; Hoffmann, M.; Pöhlmann, S.; Schirmeister, T.; Landfester, K.; Münch, J.; Mailänder, V. Peptidomimetic Inhibitors of TMPRSS2 Block SARS-CoV-2 Infection in Cell Culture. Commun. Biol. 2022, 5 (1), 681. https://doi.org/10.1038/s42003-022-03613-4.
(5) Johé, P.; Jaenicke, E.; Neuweiler, H.; Schirmeister, T.; Kersten, C.*; Hellmich, U. A.* Structure, Interdomain Dynamics, and PH-Dependent Autoactivation of pro-Rhodesain, the Main Lysosomal Cysteine Protease from African Trypanosomes. J. Biol. Chem. 2021, 296, 100565. https://doi.org/10.1016/j.jbc.2021.100565.
(6) Barthels, F.; Schirmeister, T.; Kersten, C.* BANΔIT: B’-Factor Analysis for Drug Design and Structural Biology. Mol. Inform. 2020, 2000144, 1–7. https://doi.org/10.1002/minf.202000144.
(7) Kersten, C.; Fleischer, E.; Kehrein, J.; Borek, C.; Jaenicke, E.; Sotriffer, C.; Brenk, R. How to Design Selective Ligands for Highly Conserved Binding Sites: A Case Study Using N-Myristoyltransferases as a Model System. J. Med. Chem. 2020, 63 (5), 2095–2113. https://doi.org/10.1021/acs.jmedchem.9b00586.
(8) Schwickert, M.; Fischer, T. R.; Zimmermann, R. A.; Hoba, S. N.; Meidner, J. L.; Weber, M.; Weber, M.; Stark, M. M.; Koch, J.; Jung, N.; Kersten, C.; Windbergs, M.; Lyko, F.; Helm, M.; Schirmeister, T. Discovery of Inhibitors of DNA Methyltransferase 2, an Epitranscriptomic Modulator and Potential Target for Cancer Treatment. J. Med. Chem. 2022, 65 (14), 9750–9788. https://doi.org/10.1021/acs.jmedchem.2c00388.
(9) Brinkmann, S.; Semmler, S.; Kersten, C.; Patras, M. A.; Kurz, M.; Fuchs, N.; Hammerschmidt, S. J.; Legac, J.; Hammann, P. E.; Vilcinskas, A.; Rosenthal, P. J.; Schirmeister, T.; Bauer, A.; Schäberle, T. F. Identification, Characterization, and Synthesis of Natural Parasitic Cysteine Protease Inhibitors: Pentacitidins Are More Potent Falcitidin Analogues. ACS Chem. Biol. 2022, 17 (3), 576–589. https://doi.org/10.1021/acschembio.1c00861.
(10) Jung, S.; Fuchs, N.; Johe, P.; Wagner, A.; Diehl, E.; Yuliani, T.; Zimmer, C.; Barthels, F.; Zimmermann, R. A.; Klein, P.; Waigel, W.; Meyr, J.; Opatz, T.; Tenzer, S.; Distler, U.; Räder, H.-J.; Kersten, C.; Engels, B.; Hellmich, U. A.; Klein, J.; Schirmeister, T. Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure–Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies. J. Med. Chem. 2021, 64 (16), 12322–12358. https://doi.org/10.1021/acs.jmedchem.1c01002.
&C.K. shared first author,
*C.K. corresponding author