Drug design, Virtual screening, Molecular Simulation, NMR, Metabolomics, Hit to lead optimization
Epigenetic targets (bromodomains, UHRF) Kinases (CDKs, GSK3, DYRK, CK1), Nuclear Receptors (ERα, ERβ, AR) membrane transporters (UapA, XanQ).
Docking-scoring, Molecular Dynamics, Consensus scoring, FEP calculations, Solvent Mapping, (softwares: Schroedinger Suite, Desmond, AMBER, OPENEYE (ROCS, SZMAP). NMR and MS based Metabolomics (NMR 400 and 600 MHz, Orbitrap MS, Supercritical Fluid Chromatography MS (SFC-MS) Countercurrent Partition Chromatograph (CPC) software: Topspin, AMIX, MatLAb, SIMCA, Metaboanalyst)
Our research is focused on NMR spectroscopy, NMR based Metabolomics Structure elucidation of biomolecules, natural products and drugs, as well as Structure Based Drug Design, Molecular Simulations, in silico screening and Structure Activity Relationships. Specific calculation protocols have been established and used in order to design new molecules with desired biological activity. Important experience has been gained through the systematic study of receptors like Kinases (CDKs, GSK3, DYRK, CK1), Nuclear Receptors (ERα, ERβ, AR), Epigenetic targets (bromodomains, UHRF) and membrane transporters. The group is also involved in several metabolomic projects covering areas like characterization of metabolic responses to chemical exposure (hepatotoxicity, cardiotoxicity), Functional genomics (NRF2) disease diagnosis (inborn error of metabolism, cancer), sports biochemistry and plant metabolic profiling.