Drug development is a lengthy and expensive process that requires at least tenyears of research and more than a billion dollars in resources from idea tofinal product. The use of new mathematical approaches and modern computer 98Janežič D. Od matematike do razvoja zdravil technologies allows us to reducethe time and cost, mainly in the early stages of drug development. We are mostly interested in target biological molecules present in the course various diseases. At the Laboratory for Molecular Modeling, National Instituteof Chemistry in Ljubljana, we develop new mathematical tools to be used in the discovery of new drugs. With algorithms based on graph theory and molecular dynamics simulation we study target biological molecules and gather important data to optimise the early stages of drug development.
B.04 Guest lecture
COBISS.SI-ID: 5045786The subject of the dissertation is the development and application of methods of molecular modeling in the design of new inhibitors of bacterial enzymes with emphasis on the D-alanyl-D-alanine synthetase. In this work is together with various software approaches for the discovery of new active substances combined: virtual screening, search inhibitors by similarity to known active compounds, comparative modeling, prediction of protein binding sites by local structural fitting and molecular dynamics simulations. The identity and purity of the ligands and their enzyme inhibitory and antimicrobial activity is sought in consultation with research partners from the Faculty of Pharmacy in Ljubljana and the University of Leeds.
D.09 Tutoring for postgraduate students
COBISS.SI-ID: 262620672Dr. Urban Bren was in a worldwide competition selected as one of the thirteen young scientists contributing most to the research of Planetary Emergencies and was in 2011 awarded the Best Fellow Prize of the World Federation of Scientists – a society joining over 10000 researchers from 110 countries. In 2009 he was selected as one of the top 15% of reviewers for ACS journal J. Chem. Inf. Model. His Article Inherent Stereospecificity in the Reaction of Aflatoxin B1 8,9-Epoxide with Deoxyguanosine and Efficiency of DNA Catalysis was selected as Highlight of month May 2009 by ACS journal Chem. Res. Toxicol. as well as was included in the thematic collection Chemistry and Biology of DNA Damage. Dr. Urban Bren was selected as the most quoted Slovenian young scientist and obtained the related Jozef Stefan Golden Emblem award in March 2010.
E.02 International awards
We describe a web tool ENZO (Enzyme Kinetics), a graphical interface for building kinetic models of enzyme catalyzed reactions. ENZO automatically generates the corresponding differential equations from a stipulated enzyme reaction scheme. These differential equations are processed by a numerical solver and a regression algorithm which fits the coefficients of differential equations to experimentally observed time course curves. ENZO allows rapid evaluation of rival reaction schemes and can be used for routine tests in enzyme kinetics. It is freely available as a web tool, at http://enzo.cmm.ki.si.
F.17 Transfer of existing technologies, know-how, methods and procedures into practice
COBISS.SI-ID: 4728090Janežič, Dušanka (Associate Editor 2001-)
C.04 Editorial board of an international magazine
COBISS.SI-ID: 26533125