PhD Student
Computational Drug Discovery
M.Sc. In-Silico Drug Design & M.Sc. Industrial and Medicinal Chemistry
E-Mail: sarah.maskri@uni-muenster.de
Institute of Pharmaceutical and Medicinal Chemistry
Corrensstr. 48
48149 Münster
Research Topic
The aim of my PhD thesis is to understand the binding mode of the available KCa3.1 and HCN ion channel modulators based on MD simulations, structural modelling and experimental validation. Therefore, I will conduct a detailed study using structure-based design and virtual screening approaches for the development and identification of new modulators. Furthermore, I also work with G protein-coupled receptor (GPCRs) with a focus on the formly peptide receptor (FPR) class. The aim is to provide reliable conformations using homology modelling and MD simulations and to propose binding positions for the design of new ligands.
Publications
European patent No. EP 21214029.7 filed 13 December 2021
Koch, O., Maskri, S., Rescher, U., Raabe, C.A., Pajonczyk, D. Development of potent antagonists and partial agonists through structural modelling of binding characteristics of potent formylated FPR1 agonists.
Menke, J., Maskri, S., & Koch, O. Computational Ion Channel Research: from the Application of Artificial Intelligence to Molecular Dynamics Simulations. Cell Physiol Biochem. 2021 55(S3), 14-45. https://doi.org/10.33594/000000336
Ilari, D., Maskri, S., Schepmann, D., Koehler, J., Daniliuc, C., Koch, O., Wuensch, B., Diastereoselective synthesis of conformationally restricted KOR agonists†. Organic & Biomolecular Chemistry. 2021. https://doi.org/10.1039/D1OB00398D
Todesca, T., Maskri, S., Brömmel, K., Thale, I., Wünsch, B., Koch, O., Schwab, A., Targeting Kca3.1 Channels in Cancer. Cell Physiol Biochem. 2021. http://doi: 10.33594/000000374
Konken, P., Heßling, K., Thale, I., Schelhaas, S., Dabel, J., Maskri, S., Bulk, E., Budde, T., Koch, O., Schwab, A., Schäfers, M., Wünsch, B., Imaging of the calcium activated potassium channel 3.1 (KCa 3.1) in vivo using a senicapoc-derived positron emission tomography tracer. Arch Pharm (Weinheim). 2022. http://doi: 10.1002/ardp.202200388
Thale, I., Maskri, S., Grey, L., Todesca, M., Budde, T., Maisuls, I., Strassert, C., Koch, O., Schwab, A., Wünsch, B., Imaging of KCa3.1 Channels in Tumor Cells with PET and Small-Molecule Fluorescent Probes. ChemMedChem. 2022. https://doi.org/10.1002/cmdc.202200551
Brömmel, K., Maskri, S., Maisuls, I., Konken, C.P., Rieke, M., Pethő, Z., Strassert, C.A., Koch, O., Schwab, A., Wünsch, B. Synthesis of Small-Molecule Fluorescent Probes for the In Vitro Imaging of Calcium-Activated Potassium Channel KCa 3.1. Angew. Chem. Int. Ed. Engl. 2020, 59, 8277-8284. https://doi.org/10.1002/anie.202001201
Brömmel, K., Maskri, S., Bulk, E., Pethő, Z., Rieke, M., Budde, T., Koch, O., Schwab, A., Wünsch, B. Co-staining of KCa 3.1 Channels in NSCLC Cells with a Small-Molecule Fluorescent Probe and Antibody-Based Indirect Immunofluorescence. ChemMedChem. 2020, epub ahead of print. https://doi.org/10.1002/cmdc.202000652