Research interests.
- Medicinal chemistry
- Rational drug design
- Molecular modeling and computational chemistry
- Hit discovery and hit-to-lead optimization using in silico and in vitro approaches
- Biophysics, protein X-ray crystallography
Research topics:
- Small molecules that target key signaling pathways including protein kinases, epigenetic modules, metabolic enzymes, transmembrane proteins.
- Emerging drug targets in oncology, antivirals, antiparasitics and neurodegeneration.
- Mechanisms regulating cellular senescence and senotherapeutics discovery.
- Method development for high-throughput screening.
- Computational and experimental approaches to solvent thermodynamics.
- Development of chemical probes.
- Bioactive natural products from biodiversity hotspots.
Major contributions: ● Development of two highly selective kinase inhibitors currently commercialized as chemical probes, 6BIO and (
R)-CR8 targeting GSK3
β 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., Rational drug design, 261-277); ● 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).