Theoretische Medizinische Chemie
Prof Dr. Marcel Bermúdez
Institut für Pharmazeutische und Medizinische Chemie
Universität Münster
Corrensstr. 48
48149 Münster
Tel.: +49 (0)251 - 83-32272
Fax: +49 (0)251 - 83-32211
Room:
E-Mail: m.bermudez@uni-muenster.de
ORCID: https://orcid.org/0000-0002-7421-3282
Twitter: https://twitter.com/bermudez_lab
Researchgate: https://www.researchgate.net/profile/Marcel-Bermudez
Google Scholar: https://scholar.google.com/citations?user=Jk0pzMgAAAAJ&hl=de
Weitere Informationen werden in Kürze zur Verfügung gestellt!
Forschungsschwerpunkte
- Computerunterstütztes Wirkstoffdesign
- In silico Pharmakologie
- Dynamische Pharmakophormodelle
- Virtuelles Screening
- G-Protein-gekoppelte Rezeptoren
- Strukturelle Pharmakogenomik
Vita
Akademische Ausbildung
- Promotion, Freie Universität Berlin, Institut für Pharmazie, Abschluss: Dr. rer. nat. (summa cum laude)
- Approbation als Apotheker
- Studium der Pharmazie, TU Braunschweig
Beruflicher Werdegang
- Universitätsprofessor (W1) für Theoretische Medizinische Chemie, Universität Münster, Institut für Pharmazeutische und Medizinische Chemie
- Nachwuchsgruppenleiter (DFG - Eigene Stelle), Freie Universität Berlin, Institut für Pharmazie
- Postdoc, Freie Universität Berlin, Institut für Pharmazie
- Visiting Postdoc, University of Cambridge (UK), Centre for Molecular Informatics, Department of Chemistry
- Visiting Postdoc, The Hebrew University of Jerusalem (Israel), Robert H. Smith Faculty of Agriculture, Food and Environment
Mitgliedschaften und Aktivitäten in Gremien
- DPhG-Regionalgruppe Westfalen-Lippe (Vorsitzender)
- Verband der Pharmazieprofessoren an Pharmazeutischen Hochschulen e.V. (Mitglied)
- Center for Multiscale Theory and Computation (CMTC) (Mitglied)
- Deutsche Pharmazeutische Gesellschaft (DPhG) (Mitglied)
Projekt
- Dynamische Pharmakophore zur Identifizierung von spezifischen Modulatoren von G Protein-gekoppelten Rezeptoren ( – )
Gefördertes Einzelprojekt: DFG - Sachbeihilfe/Einzelförderung | Förderkennzeichen: BE 6702/1-1
- Dynamische Pharmakophore zur Identifizierung von spezifischen Modulatoren von G Protein-gekoppelten Rezeptoren ( – )
Artikel in Fachzeitschriften, Zeitungen oder Magazinen
- Wunsch, F., Nguyen, TN., Wolber, G. und Bermudez, M., „Structural determinants of sphingosine-1-phosphate receptor selectivity.“ ArchPharm 356, 12 (): Artikel 2300387. doi: 10.1002/ardp.202300387.
- Di Pizio, A., Bermudez, M., De Graaf, C. und Jockers, R., „Peptide-binding GPCRs coming of age.“ Front Endocrinol (Lausanne) 14 (): Artikel 1189508. doi: 10.3389/fendo.2023.1189508.
- Heinz, C., Bermudez, M., Jaiswal, N., Große, C., Kauk, M., Hoffmann, C. und Holzgrabe, U., „Hybridization into a Bitopic Ligand Increased Muscarinic Receptor Activation for Isopilocarpine but Not for Pilocarpine Derivatives.“ Journal of Natural Products 86, 4 (): 869–881. doi: 10.1021/acs.jnatprod.2c01079.
- Kolb, P., Kenakin, T., Alexander, S., Bermudez, M., Bohn, L., Breinholt, C, Bouvier, M., Hill, S., Kostenis, E., Martemyanov, K., Neubig, R., Onaran, O., Rajagopal, S., Roth, B., Selent, J., Shukla, A., Sommer, M. und D, Gloriam, „Community guidelines for GPCR ligand bias: IUPHAR review 32.“ British Journal of Pharmacology 179, 14 (): 3651–3674. doi: 10.1111/bph.15811.
- Denzinger, K., Nguyen, TN., Noonan, T., Wolber, G. und Bermudez, M., „Biased Ligands Differentially Shape the Conformation of the Extracellular Loop Region in 5-HT2B Receptors.“ Int J Mol Sci 21 (): 9728–9728. doi: 10.3390/ijms21249728.
- Dumitrascuta, M., Bermudez, M., Trovato, O., Neve, JD., Ballet, S., Wolber, G. und Spetea, M., „Antinociceptive Efficacy of the µ-Opioid/Nociceptin Peptide-Based Hybrid KGNOP1 in Inflammatory Pain without Rewarding Effects in Mice: An Experimental Assessment and Molecular Docking.“ Molecules 26 (): 3267–3267. doi: 10.3390/molecules26113267.
- Bock, A. und Bermudez, M., „Allosteric coupling and biased agonism in G protein‐coupled receptors.“ FEBS J 288 (): 2513–2528. doi: 10.1111/febs.15783.
- Agnetta, L., Bermudez, M., Riefolo, F., Matera, C., Claro, E., Messerer, R., Littmann, T., Wolber, G., Holzgrabe, U. und Decker, M., „Fluorination of Photoswitchable Muscarinic Agonists Tunes Receptor Pharmacology and Photochromic Properties.“ J Med Chem 62 (): 3009–3020. doi: 10.1021/acs.jmedchem.8b01822.
- Kalash, L., Winfield, I., Safitri, D., Bermudez, M., Carvalho, S., Glen, R., Ladds, G. und Bender, A., „Structure‐based identification of dual ligands at the A2AR and PDE10A with anti‐proliferative effects in lung cancer cell‐lines.“ Journal of Cheminformatics 13, 1 (): Artikel 17 (2021). doi: 10.1186/s13321-021-00492-5.
- Volpato, D., Kauk, M., Messerer, R., Bermudez, M., Wolber, G., Bock, A., Hoffmann, C. und Holzgrabe, U., „The Role of Orthosteric Building Blocks of Bitopic Ligands for Muscarinic M1 Receptors.“ ACS Omega 5 (): 31706–31715. doi: 10.1021/acsomega.0c04220.
- Holze, J., Bermudez, M., Pfeil, EM., Kauk, M., Bödefeld, T., Irmen, M., Matera, C., Dallanoce, C., Amici, MD., Holzgrabe, U., König, GM., Tränkle, C., Wolber, G., Schrage, R., Mohr, K., Hoffmann, C., Kostenis, E. und Bock, A., „Ligand-Specific Allosteric Coupling Controls G-Protein-Coupled Receptor Signaling.“ ACS Pharmacology and Translational Science 3, 5 (): 859–867. doi: 10.1021/acsptsci.0c00069.
- Schaller, D., Šribar, D., Noonan, T., Deng, L., Nguyen, TN., Pach, S., Machalz, D., Bermudez, M. und Wolber, G., „Next generation 3D pharmacophore modeling.“ WIREs 10, 4 (): Artikel e1468. doi: 10.1002/wcms.1468.
- Bermudez, M., Grabowski, M., Murgueitio, MS., Tiemann, M., Varga, P., Rudolf, T., Wolber, G., Weindl, G. und Rademann, J., „Biological Characterization, Mechanistic Investigation and Structure‐Activity Relationships of Chemically Stable TLR2 Antagonists.“ ChemMedChem 15 (): 1364–1371. doi: 10.1002/cmdc.202000060.
- Dumitrascuta, M., Bermudez, M., Ballet, S., Wolber, G. und Spetea, M., „Mechanistic Understanding of Peptide Analogues, DALDA, [Dmt1]DALDA, and KGOP01, Binding to the Mu Opioid Receptor.“ Molecules 25 (): Artikel 2087. doi: 10.3390/molecules25092087.
- Bermudez, M., „Novel BQCA‐ and TBPB‐Derived M1-Receptor Hybrid Ligands: Orthosteric Carbachol Differentially Regulates Partial Agonism.“ ChemMedChem 14, 14 (): 1349–1358. doi: 10.1002/cmdc.201900283.
- Bermudez, M. und Bock, A., „Does Divergent Binding Pocket Closure Drive Ligand Bias for Class A GPCRs?.“ Trends in Pharmacological Sciences 40, 4 (): 236–239. doi: 10.1016/j.tips.2019.02.005.
- Šribar, D., Grabowski, M., Murgueitio, MS., Bermudez, M., Weindl, G. und Wolber, G., „Identification and characterization of a novel chemotype for human TLR8 inhibitors.“ European Journal of Medicinal Chemistry 179 (): 744–752. doi: 10.1016/j.ejmech.2019.06.084.
- Bermudez, M., Nguyen, TN., Omieczynski, C. und Wolber, G., „Strategies for the discovery of biased GPCR ligands.“ Drug Discovery Today 24 (): 1031–1037. doi: 10.1016/j.drudis.2019.02.010.
- Bermudez, M., Bock, A., Krebs, F., Holzgrabe, U., Mohr, K., Lohse, MJ. und Wolber, G., „Ligand-Specific Restriction of Extracellular Conformational Dynamics Constrains Signaling of the M2 Muscarinic Receptor.“ ACS Chem Biol 12 (): 1743–1748. doi: 10.1021/acschembio.7b00275.
- Bock, Andreas und Bermudez, Marcel, „A panoramic view on GPCRs: the 1st Berlin Symposium for Interdisciplinary GPCR research.“ Naunyn-Schmiedeberg's Archives of Pharmacology 391 (): 769–771. doi: 10.1007/s00210-018-1513-5.
- Grabowski, Maria, Murgueitio, Manuela S., Bermudez, Marcel, Rademann, Jörg, Wolber, Gerhard und Weindl, Günther, „Identification of a pyrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening.“ Biochemical Pharmacology 154 (): 148–160. doi: 10.1016/j.bcp.2018.04.018.
- Schaller, David, Hagenow, Stefanie, Alpert, Gina, Naß, Alexandra, Schulz, Robert, Bermudez, Marcel, Stark, Holger und Wolber, Gerhard, „Systematic Data Mining Reveals Synergistic H3R/MCHR1 Ligands.“ ACS Med Chem Lett 8, 6 (): 648–653. doi: 10.1021/acsmedchemlett.7b00118.
- Mortier, J., Prévost, J., Sydow, D., Teuchert, S., Omieczynski, C., Bermudez, M., R, Frédérick und Wolber, G., „Arginase Structure and Inhibition: Catalytic Site Plasticity Reveals New Modulation Possibilities.“ Sci. Rep. 7 (): Artikel 13616. doi: 10.1038/s41598-017-13366-4.
- Tkachenko, A., Bermudez, M., Irmer-Stooff, S., Genkinger, D., Henkler-Stephani, F., Wolber, G. und Luch, A., „Nuclear transport of the human aryl hydrocarbon receptor and subsequent gene induction relies on its residue histidine 291.“ Arch. Toxicol. 92 (): 1150–1160. doi: 10.1007/s00204-017-2129-0.
- Koehling, S., Kuenze, G., Lemmnitzer, K., Bermudez, M., Wolber, G., Schiller, J., Huster, D. und Rademann, J., „Chemoenzymatic Synthesis of Nonasulfated Tetrahyaluronan with a Paramagnetic Tag for Studying Its Complex with Interleukin-10.“ Chem. Eur. J. 22 (): 5563–5574. doi: 10.1002/chem.201504459.
- Bock, A., Bermudez, M., Krebs, F., Matera, C., Chirinda, B., Sydow, D., Dallanoce, C., Holzgrabe, U., De Amici, M., Lohse, M., Wolber, G. und Mohr, K., „Ligand binding ensembles determine graded agonist efficacies at a G protein-coupled receptor.“ J Biol Chem 291 (): 16375–16389. doi: 10.1074/jbc.M116.735431.
- Bermudez, M., Mortier, J., Rakers, C., Sydow, D. und Wolber, G., „More than a look into a crystal ball: protein structure elucidation guided by molecular dynamics simulations.“ Drug Discovery Today 21 (): 1799–1805. doi: 10.1016/j.drudis.2016.07.001.
- Guerrieri, E., Bermudez, M., Wolber, G., Berzetei-Gurske, IP., Schmidhammer, H. und Spetea, M., „Structural determinants of diphenethylamines for interaction with the κ opioid receptor: Synthesis, pharmacology and molecular modeling studies.“ Bioorganic and Medicinal Chemistry Letters 26, 19 (): 4769–4774. doi: 10.1016/j.bmcl.2016.08.031.
- Rakers, C., Bermudez, M., Keller, BG., Mortier, J. und Wolber, G., „Computational close up on protein-protein interactions: how to unravel the invisible using molecular dynamics simulations?.“ WIREs 5 (): 345–359. doi: 10.1002/wcms.1222.
- Bermudez, M., Rakers, C. und Wolber, G., „Structural Characteristics of the Allosteric Binding Site Represent a Key to Subtype Selective Modulators of Muscarinic Acetylcholine Receptors.“ Molecular Informatics 34 (): 526–530. doi: 10.1002/minf.201500025.
- Bermudez, M. und Wolber, G., „Structure versus function-The impact of computational methods on the discovery of specific GPCR-ligands.“ Bioorganic & Medicinal Chemistry 23 (): 3907–3912. doi: 10.1016/j.bmc.2015.03.026.
- Mortier, J., Rakers, C., Bermudez, M., Murgueitio, MS., Riniker, S. und Wolber, G., „The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes.“ Drug Discovery Today 20 (): 686–702. doi: 10.1016/j.drudis.2015.01.003.
- Schmitz, J., van der, Mey D., Bermudez, M., Kloeckner, J., Schrage, R., Kostenis, E., Traenkle, C., Wolber, G., Mohr, K. und Holzgrabe, U., „Dualsteric Muscarinic Antagonists-Orthosteric Binding Pose Controls Allosteric Subtype Selectivity.“ J Med Chem 57 (): 6739–6750. doi: 10.1021/jm500790x.
- Leschner, J., Wennerberg, G., Feierler, J., Bermudez, M., Welte, B., Kalatskaya, I., Wolber, G. und Faussner, A., „Interruption of the Ionic Lock in the Bradykinin B-2 Receptor Results in Constitutive Internalization and Turns Several Antagonists into Strong Agonists.“ Journal of Pharmacology and Experimental Therapeutics 344 (): 85–95. doi: 10.1124/jpet.112.199190.
- Levay, M., Krobert, KA., Wittig, K., Voigt, N., Bermudez, M., Wolber, G., Dobrev, D., Levy, FO. und Wieland, T., „NSC23766, a Widely Used Inhibitor of Rac1 Activation, Additionally Acts as a Competitive Antagonist at Muscarinic Acetylcholine Receptors.“ Journal of Pharmacology and Experimental Therapeutics 347 (): 69–79. doi: 10.1124/jpet.113.207266.
- Faussner, A., Schuessler, S., Feierler, J., Bermudez, M., Pfeifer, J., Schnatbaum, K., Tradler, T., Jochum, M., Wolber, G. und Gibson, C., „Binding characteristics of [3H]-JSM10292: a new cell membrane-permeant non-peptide bradykinin B2 receptor antagonist.“ British Journal of Pharmacology 167 (): 839–853. doi: 10.1111/j.1476-5381.2012.02054.x.