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Research Areas

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 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., 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).