Pharmazeutische Chemie - Institut für Pharmazie

Kugler V., Lieb A., Guerin N., Donald, B.R. Stefan E., Kaserer T. Disruptor: Computational identification of oncogenic mutants disrupting protein-protein and protein-DNA interactions. Communications Biology 2023, 6(1), 720. https://doi.org/10.1038/s42003-023-05089-2 

Filippini, L., Ortner, N. J., Kaserer, T., & Striessnig, J. (2023). Ca_v1.3-selective inhibitors of voltage-gated L-type Ca²⁺ channels: Fact or (still) fiction? British Journal of Pharmacology, 1– 15. https://doi.org/10.1111/bph.16060

Seitter H, Obkircher J, Grabher P, Hartl J, Zanetti L, Lux UT, Fotakis G, Fernández-Quintero ML, Kaserer T, Koschak A. A novel calcium channel Cavβ₂ splice variant with unique properties predominates in the retina. Journal of Biological Chemistry 2023, 299, 102972. doi: 10.1016/j.jbc.2023.102972

Guerin, N., Feichtner, A.; Stefan, Eduard; Kaserer, Teresa;* Donald, Bruce R*. Resistor: An algorithm for predicting resistance mutations via Pareto optimization over multistate protein design and mutational signatures. Cell Systems 2022, 13, 830–843, https://doi.org/10.1016/j.cels.2022.09.003

*Corresponding authors.

Guerin N, Kaserer T,* Donald BR.* RESISTOR: A new OSPREY module to predict resistance mutations. Journal of Computational Biology 2022, 29:12, 1346-1352, https://doi.org/10.1089/cmb.2022.0254

*Corresponding authors.

Lieb, A; Thaler, G; Fogli, B; Trovato, O; Posch, M; Kaserer, T;* Zangrandi, L.* Functional characterisation of Spinal Cerebelar Ataxia associated Dynorphin A mutant peptides. Biomedicines 2021, 9(12), 1882. https://doi.org/10.3390/biomedicines9121882

*Corresponding authors.

Nikonishyna, Y.V., Ortner, N.J., Kaserer, T., Hoffmann, J., Biskup, S., Dafotakis, M., Reetz, K., Schulz, J.B., Striessnig, J. and Dohrn, M.F. Novel CACNA1A Variant p.Cys256Phe Disrupts Disulfide Bonds and Causes Spinocerebellar Ataxia. Mov Disord. (2021) https://doi.org/10.1002/mds.28835

Austin M., Burschowsky D., Chan D. T. Y., Jenkinson L., Haynes S., Diamandakis A., Seewooruthun C., Addyman A., Fiedler S., Ryman S., Whitehouse J., Slater L. H., Hadjinicolaou A. V., Gileadi U., Gowans E., Shibata Y., Barnard M., Kaserer T., Sharma P., Luheshi N. M., Wilkinson R. W., Vaughan T. J., Holt S. V., Cerundolo V., Carr M. D., Groves M. A. T.

Structural and functional characterization of C0021158, a high-affinity monoclonal antibody that inhibits Arginase 2 function via a novel non-competitive mechanism of action. mABs 12:1801230 (2020). doi: 10.1080/19420862.2020.1801230.

Kaserer T., Steinacher T., Kainhofer R., Erli F., Sturm S., Waltenberger B., Schuster D., Spetea M. Identification and characterization of plant-derived alkaloids, corydine and corydaline, as novel mu opioid receptor agonists. Sci. Rep. 10:13804 (2020). https://doi.org/10.1038/s41598-020-70493-1.

Ortner N., Kaserer T., Copeland J. N., Striessnig J. De novo CACAN1D Ca2+ channelopathies: clinical phenotypes and molecular mechanism., Pfluegers Arch. 472:755–773 (2020). https://doi.org/10.1007/s00424-020-02418-w.

Kostaras E.,* Kaserer T.,* Lazaro G., Heuss S. F., Hussain A., Casado P., Hayes A., Yandim C., Palaskas N., Yu Y., Schwartz B., Raynaud F., Chung Y.-L., Cutillas P. R., Vivanco, I. A systematic molecular and pharmacologic evaluation of AKT inhibitors reveals new insight into their biological activity. Br. J. Cancer 123:542–555 (2020). https://doi.org/10.1038/s41416-020-0889-4 *These authors contributed equally to the publication.

Kaserer T. and Schuster D. Docking, pharmacophore modeling, virtual screening, and selection of test compounds. Bio-protocol (2020). doi: bio-protocol.org/prep268.

Salcher S., Spoden G., Hagenbuchner J., Führer S., Kaserer T., Tollinger M., Huber-Cantonati P., Gruber T., Schuster D., Gust R., Zwierzina H., Müller T., Kiechl-Kohlendorfer U., Ausserlechner M. J., Obexer P. A drug library screen identifies Carbenoxolone as novel FOXO inhibitor that overcomes FOXO3-mediated chemoprotection in high-stage neuroblastoma. Oncogene 39:1080-1097 (2020). doi: 10.1038/s41388-019-1044-7.

Grienke U., Kaserer T., Kirchweger B., Lambrinidis G., Kandel R. T., Foster P. A., Schuster D., Mikros E., Rollinger J. M. Steroid sulfatase inhibiting lanostane triterpenes – Structure activity relationship and in silico insights. Bioorg. Chem. 95:103495 (2020). doi: 10.1016/j.bioorg.2019.103495.

Hagenbuchner J.*, Obsilova V.*, Kaserer T.*, Kaiser N., Rass B., Psenakova K., Docekal V., Alblova M., Kohoutova K., Schuster D., Aneichyk T., Vesely J., Obexer P., Obsil T., Ausserlechner M. J. Modulating FOXO3 transcriptional activity by small, DBD-binding molecules. eLife, e48876 (2019). doi: 10.7554/eLife.48876. *These authors contributed equally to the publication.

Weston M.*, Kaserer T.*, Wu A., Mouravlev A., Carpenter J. C., Snowball A., Knauss S., Von Schimmelmann M., During M. J., Lignani G., Schorge S., Young D., Kullmann D. M., Lieb A. ) Olanzapine: a full and potent agonist at the hM4D(Gi) DREADD amenable to clinical translation of chemogenetics. Sci. Adv. 5:eaaw1567 (2019). doi: 10.1126/sciadv.aaw1567. *These authors contributed equally to the publication.

Akram M., Patt M., Kaserer T., Temml V., Waratchareeyakul W., Kratschmar D. V., Haupenthal J., Hartmann R. W., Odermatt A., Schuster D. Identification of the fungicide epoxiconazole by virtual screening and biological assessment as inhibitor of human 11β-hydroxylase and aldosterone synthase. J. Steroid Biochem. Mol. Biol. 192:105358 (2019). doi: 10.1016/j.jsbmb.2019.04.007.

Calpena E., Hervieu A.,* Kaserer T.,* Swagemakers S. M. A., Goos J. A. C., Popoola O., Ortiz Ruiz M. J., Barbaro Dieber T., Bownass L., Brilstra E., Brimble E., Foulds N., Grebe T. A., Harder A. V. E., Lees M. M., Monaghan K. G., Newbury-Ecob R. A., Ong K.-R., Osio D., Santos F. J. R., Ruzhnikov M. R. Z., Telegrafi A., van Binsbergen E., van Dooren M. F., The Deciphering Developmental Disorders Studyvan der Spek; P. J., Blagg J., Twigg S. R. F., Mathijssen I. M. J., Clarke P. A., Wilkie A. O. M. De novo missense substitutions in CDK8, a regulator of the Mediator complex, cause a syndromic developmental disorder. Am. J. Hum. Genet. 104:109-120 (2019). doi: 10.1016/j.ajhg.2019.02.006. *These authors contributed equally to the publication.

Kaserer T. and Blagg J. Combining mutational signatures, clonal fitness, and drug affinity to define drug-specific resistance mutations in cancer. Cell Chem. Biol. 25:1359-1371.e2 (2018). doi: 10.1016/j.chembiol.2018.07.013. * corresponding author

Liu M. *, Mallinger A., Tortorici M., Newbatt Y., Richards M., Mirza A., van Montfort R. L. M., Burke R., Blagg J. *, Kaserer T.* Evaluation of APOBEC3B recognition motifs by NMR reveals preferred substrates. ACS Chem. Biol. 13:2427–2432 (2018). doi:10.1021/acschembio.8b00639. *corresponding author

Engeli R., Rohrer S., Vuorinen A., Herdlinger S., Kaserer T., Leugger S., Schuster D., Odermatt A. Interference of paraben compounds with estrogen metabolism by inhibition of 17β-hydroxysteroid dehydrogenases. Int. J. Mol. Sci. 18:2007 (2017). doi:10.3390/ijms18092007.

Beck K., Kaserer T., Schuster D., Odermatt A. Virtual screening applications in short-chain dehydrogenase/reductase research. J. Steroid Biochem. Mol. Biol. 171:157–177 (2017), doi: 10.1016/j.jsbmb.2017.03.008.

Kaserer T.,* Obermoser V.,* Weninger A., Gust R., Schuster D. Evaluation of selected common virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonist. Eur. J. Med. Chem. 124:49-62 (2016). doi.org/10.1016/j.ejmech.2016.07.072. *These authors contributed equally to the publication.

Kaserer T., Lantero A., Schmidhammer H., Spetea M., Schuster D. µ Opioid Receptor: Novel antagonists and structural modeling. Sci. Rep. 6:21548 (2016). doi:10.1038/srep21548.

Kaserer T., Rigo R., Schuster P., Alcaro S., Sissi C., Schuster D. Optimized virtual screening workflow for the identification of novel G-quadruplex ligands. J. Chem. Inf. Model. 53:484–500 (2016). doi: 10.1021/acs.jcim.5b00658.

Kaserer T.,* Beck K.,* Akram M., Odermatt A., Schuster D. Pharmacophore models and pharmacophore-based virtual screening: Concepts and applications exemplified on hydroxysteroid dehydrogenases. Molecules 20:22799-832 (2015). doi: 10.3390/molecules201219880. *These authors contributed equally to the publication.

Seebacher W., Faist J., Presser A., Weis R., Saf R., Kaserer T., Temml V., Schuster D., Ortmann S., Otto N., Bauer R. Synthesis of new 4-phenylpyrimidine-2(1H)-thiones and their potency to inhibit COX-1 and COX-2. Eur. J. Med. Chem. 101:552–559 (2015). doi:10.1016/j.ejmech.2015.07.003.

Kaserer T., Höferl M., Müller K., Elmer S., Ganzera M., Jäger W., Schuster D. In silico predictions of drug-drug interactions caused by CYP1A2, 2C9 and 3A4 inhibition – a comparative study of virtual screening performance. Mol. Inf. 34:431–457 (2015). doi:10.1002/minf.201400192.

Kaserer T., Temml V., Kutil Z., Vanek T., Landa P., Schuster D. Prospective performance evaluation of selected common virtual screening tools. Case study: cyclooxygenase (COX) 1 and 2. Eur. J. Med. Chem. 96:445-457 (2015). doi:10.1016/j.ejmech.2015.04.017.

Grienke U., Kaserer T., Pfluger F., Mair C. E., Langer T., Schuster D., Rollinger J. M. ) Accessing biological actions of Ganoderma secondary metabolites by virtual profiling. Phytochemistry 114:114–124 (2015). doi:10.1016/j.phytochem.2014.10.010.

Temml V., Kaserer T., Kutil Z., Landa P., Vanek T., Schuster D. Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio. Future Med. Chem. 6:1869-1881 (2014). doi: 10.4155/FMC.14.114.

Book sections

Kaserer T., Schuster D., Rollinger J. M. Chemoinformatics in Natural Products Research. In Applied Chemoinformatics: Achievements and Future Opportunities (Eds. T. Engel, J. Gasteiger), Wiley-VCH, Weinheim, Germany, 2018, pp 205-234.

Akram M., Kaserer T., Schuster D. Pharmacophore modeling and pharmacophore-based virtual screening. In In Silico Drug Discovery and Design: Theory, Methods, Challenges and Applications (Ed. C. Cavasotto), CRC Press, Boca Raton (FL), USA, 2015, pp 123-153.

Kaserer T., Temml V., Schuster D. Pharmacophore-based methods for predicting the inhibition and induction of metabolic enzymes. In Drug Metabolism Prediction (Ed. J. Kirchmair), Wiley-VCH, Weinheim, Germany, 2014, pp 351-372.

Kaserer T., Temml V., Schuster D. Polypharmacology and adverse bioactivity profiles predict potential toxicity and drug-related ADRs. In Predictive ADMET: Integrated approaches in drug discovery and development (Eds. J. Wang, L. Urban), John Wiley & Sons, Hoboken (NJ), USA, 2014, pp 23-45.