The main research interest is medicinal chemistry and rational design of drug candidates and chemical probes. Molecular simulations and biophysics are applied for hit discovery and hit-to-lead optimization of biologically active small molecules.

Methods include sophisticated in silico tools such as virtual screening, free energy calculations (FEP), quantum-mechanics and hydration mapping as well as in vitro methodologies like isothermal titration calorimetry, differential scanning fluorimetry, nuclear magnetic resonance spectroscopy, enzymatic assays, immunochemistry.

The developed compounds target key signaling pathways including protein kinases, epigenetic modules, metabolic enzymes and proteins implicated in biology of senescence.

Major contributions:
● Development of two highly selective kinase inhibitors currently commercialized as chemical probes, 6BIO and (R)-CR8 targeting GSK3β and CK1, respectively (J. Med. Chem., 2004, 47, 935-946; J. Med. Chem., 2008, 51, 5229-5242)
● Explanation of effects related to inhibitor selectivity observed for closely related Aurora kinases A, B and C (J. Med. Chem., 2007, 50, 4027-4037)
● Determination of 8 crystal structures deposited in PBD, including DYRK2 kinase complexed for the first time with inhibitor (ACS Med. Chem. Lett., 2013, 4, 22-26) and bromodomain epigenetic proteins bound to flavonoids (J. Med. Chem., 2016, 59, 8787-8803)
● Discovery of two highly original hits targeting emerging epigenetic drug targets, namely SWI/SNF-related bromodomains (J. Med. Chem., 2016, 59, 8787-8803) and DNA methylation maintenance protein UHRF1 (Eur. J. Med. Chem., 2016, 114, 390-396), both currently undergoing hit-to-lead optimization toward chemical probe development
● Identification of clinically used drug benzerazide as potent inhibitor of CBS enzyme with significant tumor growth inhibitory activity in vivo and suitable for repurposing (Pharmacol. Res., 2016, 113A, 18-37)
● Development of innovative immunohistochemical method for in vitro screening of senotherapeutic compounds (Methods Mol. Biol., Cellular senscence, 2019, 119-138)
● Development of on-line, open-access protocol for in silico screening with increased robustness based on consensus ranking (Future Med. Chem., 2018, 10, 2411-2430).