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Katarina Nikolic Group. Pharmaceutical Chemistry.
University of Belgrade, Faculty of Pharmacy, Vojvode stepe 450, 11000 Belgrade

3D-QSAR, modeling of pharmacophore, LB/PB/SB virtual screening, virtual docking, molecular dynamics, drug design, in silico/in vitro ADMET


Computer Aided Drug Design


3D-QSAR and modeling of pharmacophore (Pentacle program), LB/SB virtual screening (FLAP program), virtual docking (GOLD, Autodock programs), molecular dynamics (Maestro, Modeler), drug design, in silico/in vitro ADMET (ADMET predictor program)

Collaborations outside COST

My lab collaborates with team of computational biologist and bioinformatics experts at Center for Multidisciplinary Research Institute of Nuclear Sciences VINCA, Serbia and with team of biochemists at Institute of Oncology and Radiology of Serbia. My research group has long-lasting research collaboration with several leading Universities in Europe (University of St Andrews, Consejo Superior de Investigaciones Cientıficas, Madrid, Heinrich Heine University, Dusseldorf,) via other Horison2020/COST projects.

Short description of ongoing research projects

Concerning the collaboration, I think that our expertise in defining molecular determinants of ligand activity and selectivity, by use pharmacophore modeling, 3D-QSAR studies could be very useful in this COST action. Also, we can perform ligand-based virtual screening, structure-based virtual screening, pharmacophore-based virtual screening, drug design, and in silico ADMET for selection of novel drug candidates. My team also has very good experience in study and design of multi-targeted ligands.

  1. O. M. B. Aguilera, G. Esteban, I. Bolea, K. Nikolic, D. Agbaba, I. Moraleda, I. Iriepa, A. Samadi, E. Soriano, M. Unzeta, J. M. Contelles. Design, synthesis, pharmacological evaluation, QSAR analysis, molecular modeling and ADMET of novel donepezileindolyl hybrids as multipotent cholinesterase/monoamine oxidase inhibitors for the potential treatment of Alzheimer's disease. European Journal of Medicinal Chemistry 75, 82-95, (2014)
  2. O. M. Bautista-Aguilera, A. Samadi, M. Chioua, K. Nikolic, S. Filipic, D. Agbaba, E. Soriano, L. de Andrés, M. I. Rodríguez-Franco, S. Alcaro, R. R. Ramsay, F. Ortuso, M. Yañez, and J. Marco-Contelles. N-Methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine, a New Cholinesterase and Monoamine Oxidase Dual Inhibitor J. Med. Chem., 57, 10455-10463 (2014).
  3. K. Nikolic, L. Mavridis, O.M.B. Aguilera, J.M. Contelles, H. Stark, M. Carreiras, I. Rossi, P. Massarelli, D. Agbaba, R.R. Ramsay, J.B.O. Mitchell. Predicting targets of compounds against neurological diseases using cheminformatic methodology. J Comput Aided Mol Des 29, 183-198 (2015).
  4. T. Srdic-Rajic, K. Nikolic, M. Cavic, I. Djokic, B. Gemovic, V. Perovic, N. Veljkovic. Rilmenidine suppresses proliferation and promotes apoptosis via the mitochondrial pathway in human leukemic K562 cells. European Journal of Pharmaceutical Sciences 81, 172–180 (2016).
  5. J. Vucicevic, T. Srdic-Rajic, M. Pieroni, J.M.M. Laurila, V. Perovic, S. Tassini, E. Azzali, G. Costantino, S. Glisic, D. Agbaba, M. Scheinin, K. Nikolic , M. Radi, N. Veljkovic. A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin. Bioorganic & Medicinal Chemistry 24 (2016) 3174–3183.
Other activities of potential interest to others

Cost UE