+ 34 986 812 316

Biothermodynamics and Drug Design
VU Institute of Biotechnology, V.A. Graiciuno 8, LT-02241 Vilnius, Lithuania

enzyme inhibitors, histone deacetylase, carbonic anhydrase, intrinsic binding thermodynamics, structure-activity relationship


Recombinant HDAC, SIRT, MMP, CA production


Fluorescent thermal shift assay, isothermal titration calorimetry

Collaborations outside COST

Approx. 10 ongoing projects

Short description of ongoing research projects

Laboratory has a library of 700+ compounds, primarily CA and Hsp90 inhibitors. Detailed SAR and intrinsic thermodynamics of binding has been determined. Expertise in screening. Recombinant proteins HDAC8, SIRT2 are available in-house. Can screen compound libraries by FTSA. Interest in continued compound development as drugs.

  1. Dudutienė, V., Matulienė, J., Smirnov, A., Timm, D., Zubrienė, A., Baranauskienė, L., Morkūnaitė, V., Smirnovienė, J., Michailovienė, V., Juozapaitienė, V., Mickevičiūtė, A., Kazokaitė, J., Bakšytė, S., Kasiliauskaitė, A., Jachno, J., Revuckienė, J., Kišonaitė, M., Pilipuitytė, V., Ivanauskaitė, E., Milinavičiūtė, G., Smirnovas, V., Petrikaitė, V., Kairys, V., Petrauskas, V., Norvaišas, P., Lingė, D., Gibieža, P., Čapkauskaitė, E., Zakšauskas, A., Kazlauskas, E., Manakova, E., Gražulis, S., Ladbury, J., Matulis, D. 2014. „Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX“. J. Med. Chem. 57: 9435-9446.
  2. Dudutienė, V., Zubrienė, A., Smirnov, A., Timm, D.D., Smirnovienė, J., Kazokaitė, J., Michailovienė, V., Zakšauskas, A., Manakova, E., Gražulis, S., Matulis, D. 2015. Functionalization of fluorinated benzenesulfonamides and their inhibitory properties toward carbonic anhydrases. ChemMedChem. 10: 662-687.
  3. Petrikaitė, V., Matulis, D. 2014. „Inhibitor Binding to Hsp90: A Review of Thermodynamic, Kinetic, Enzymatic, and Cellular Assays“. Curr. Protein Pept. Sc. 15: 256-282.
  4. Pirrie, L., McCarthy, A. R., Major, L., Morkūnaitė, V., Zubrienė, A., Matulis, D., Lain, S., Lebl, T., Westwood, N. J. 2012. Discovery and Validation of SIRT2 Inhibitors Based on Tenovin-6: Use of a H-NMR Method to Assess Deacetylase Activity. Molecules. 17: 12206-12224.
  5. Zubrienė, A., Smirnovienė, J., Smirnov, A., Morkūnaitė, V., Michailovienė, V., Jachno, J., Juozapaitienė, V., Norvaišas, P., Manakova, E., Gražulis, S., Matulis, D. 2015. Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry. BiophysChem. 205: 51-65.
Other activities of potential interest to others

I would like to receive emails from all three groups, especially interested to screen compounds that others may send to us for evaluation of their binding to epigenetically-modifying proteins that are made by us or provided by collaborators.

Cost UE