PROJECT
SUPERVISORS
Project Supervisor
Katarina Nikolić
Background
I am a Full Professor of Medicinal Chemistry at the Faculty of Pharmacy at the University of Belgrade (FPHUB), where I completed my MSc in Physical Chemistry, MSc in Pharmaceutical Sciences, and PhD in Medicinal Sciences, followed by postdoctoral training. I pioneered the introduction of computer-aided drug design in the Department of Pharmaceutical Chemistry and now lead the Computational Drug Design group at FPHUB.
My work spans pharmacophore modeling, 3D QSAR, virtual screening, molecular docking, molecular dynamics, and the biopharmaceutical profiling of novel drug candidates, with particular recognition for contributions to the discovery of new neuroprotective and antineoplastic agents. I have participated in numerous national and international research initiatives, including multiple COST Actions, and have built an extensive network of global scientific collaborations. Alongside my research efforts, I have also supervised eight PhD dissertations and currently mentor four doctoral students, reflecting my strong commitment to training future scientists and advancing the field through research and education.
Research
Our research in pharmaceutical chemistry focuses on the rational design and discovery of new drug candidates, with special emphasis on the development and application of innovative techniques and methodologies in medicinal chemistry and drug design. Our group provides cheminformatics and drug design solutions for novel structures with improved physicochemical properties, biological activities, and pharmacological effects.
Our main focus is the design, synthesis, biopharmaceutical profiling, and evaluation of novel neuroprotective and antineoplastic agents. To support this work, we employ molecular modeling, 3D-QSAR and pharmacophore analysis, computer-aided drug design, molecular docking, virtual screening, molecular dynamics, in vitro and in silico ADMET screening, as well as the development of new analytical methods and chemometric approaches.
Publications
Alves Avelar LA; Ruzic D; Djokovic N; Kurz T; Nikolic K (2020). Structure‑based design of selective histone deacetylase 6 zinc binding groups. Journal of Biomolecular Structure & Dynamics, 38(11):3166‑3177.
https://doi.org/10.1080/07391102.2019.1652687
Djokovic N; Ruzic D; Rahnasto-Rilla M, Srdic-Rajic T, Lahtela-Kakkonen M, Nikolic K (2022). Journal of Chemical Information and Modeling, 62(10):2571-2585.
https://doi.org/10.1021/acs.jcim.2c00241
Ruzic D, Ellinger B, Djokovic N, Santibanez JF, Gul S, Beljkas M, Djuric A, Ganesan A, Pavic A, Srdic-Rajic T, Petkovic M, Nikolic K (2022). Pharmaceutics, 14(12):2600.
https://doi.org/10.3390/pharmaceutics14122600
Zhang L, Xie X, Djokovic N, Nikolic K, Kosenkov D, Abendroth F, Vázquez O (2023). Journal of the American Chemical Society, 145(23):12783-12792.
https://doi.org/10.1021/jacs.3c03275
Ilic A, Djokovic N, Djikic T, Nikolic K (2024). Computational Biology and Chemistry, 113:108242.
https://doi.org/10.1016/j.compbiolchem.2024.108242