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BP: Fachverband Biologische Physik

BP 14: Poster Session II

BP 14.70: Poster

Dienstag, 10. März 2026, 18:00–21:00, P2

A Computational Approach to Drug Screening for the Sphingosine-1-Phosphate Receptor Family for Therapeutic Use against Autoimmune Diseases — •Janos Hintze, Tim Bennet Hausmann, Jonathan Hungerland, and Ilia Solov’yov — Institute of Physics, Carl von Ossietzky Universität, Carl-von-Ossietzky-Str. 9-11, 26129 Oldenburg, Germany

Current drugs used in the treatment of multiple sclerosis (MS) often lead to a variety of unwanted side effects. Some of the target proteins in MS treatment are sphingosine-1-phosphate receptors (S1PRs), which form a family of five structurally similar G protein-coupled receptors (GPCRs) that are found in various tissues throughout the human body. In this work, a generative diffusion model was used to design a broad spectrum of novel ligand candidates. To account for receptor flexibility, molecular docking was performed on different protein conformations obtained through molecular dynamics (MD) simulations. Analysis of the generated ligand candidates showed a consistently low similarity to existing S1PR-targeting drugs. Approximately 2000 candidates show a favorable binding affinity and subtype-specific selectivity based on their docking scores. This dataset can be further investigated based on other criteria such as toxicity, synthesizability, and stability, aiming to identify selective ligands for S1PRs, relevant for MS therapy.

Keywords: Sphingosine-1-Phosphate Receptors; Drug Discovery; Virtual Screening; Molecular Dynamics Simulations; Molecular Docking