Computational studies of S100A9

SNIC 2022/5-528


SNIC Medium Compute

Principal Investigator:

Alexandru Schiopu


Lunds universitet

Start Date:


End Date:


Primary Classification:

10601: Structural Biology

Secondary Classification:

10407: Theoretical Chemistry

Tertiary Classification:

30103: Medicinal Chemistry



Our research focuses on the development of new inhibitors of S100A9 and S100A8/A9 proteins, which have recently been implicated in inflammatory events and in cardiovascular disease. It has been demonstrated that targeting S100A9 with small molecule inhibitors results in a strong anti-inflammatory and cardioprotective effect. Our goals are to improve the understanding of S100A9-ligand interactions and to design new inhibitors. We apply structure- and ligand-based computational methods to design ligands and to test these experimentally to identify lead candidates. Molecular docking, similarity-based searches, and machine-learning approaches will be used in virtual screenings of large chemical libraries. New computational strategies will be also developed to enhance the discovery of S100A9 and S100A8/A9 inhibitors. Candidates from the simulations will be experimentally tested. Our current research is funded by VR and the Swedish Heart Lung Foundation.