Scientists at the Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Vilnius University, Lithuania, have designed, synthesized and evaluated over 700 novel chemical entities as drug candidates. There are four teams of scientists that perform highly integrated research.

The Team of Molecular and Cellular Biology, headed by Jurgita Matulienė, Ph.D. from the University of Minnesota, USA, recombinantly clones, expresses and purifies the target proteins from bacterial and mammalian cells. The group also evaluates antibody and compound effects on cancerous cell lines and xenograft mice.

The Team of Organic Synthesis, headed by Virginija Dudutienė, Ph. D. from the University of Villnius, synthesizes, purifies, and structurally characterizes the small molecular weight compounds designed to bind target proteins.

The Team of Molecular Modeling and X-ray Crystallography, headed by Vytautas Petrauskas, Ph. D. from Vilnius University, designs compounds in silico, performs compound docking, manages compound property databases, and determines the crystallographic structures of candidate compounds bound to target proteins.

The Team of Biothermodynamics, headed by Daumantas Matulis, Ph. D. from the University of Minnesota, USA, currently Professor at Vilnius University and head of the department, evaluates the thermodynamics of candidate compound binding to target proteins using biophysical methods, primarily isothermal titration calorimetry, fluorescent thermal shift assay, and enzymatic inhibition methods.

We have reviewed our work in “Thermodynamic, kinetic, and structural parameterization of human carbonic anhydrase interactions toward enhanced inhibitor design” and “Carbonic Anhydrase as Drug Target“.