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Medicinal chemistry - drug design, synthesis and evaluation




01. January 2022 - 31. December 2027


6,19 FTE


Stanislav Gobec


1-09 Natural sciences and Mathematics - Pharmacy

Research Organisation:







The long-term goal of the research programme is the discovery of new bioactive small molecules with a potential for development into drugs for use in important therapeutic areas through combined medicinal chemistry approaches. In the next period, the research programme will focus on the discovery and rational design, synthesis and biological evaluation of molecules with the ability of modulating validated drug targets. This process will produce new anti-neurodegenerative, antimicrobial, immunomodulatory and anticancer agents of high importance for public health. The research programme will address a variety of drug targets involved in transmembrane and intracellular signalling, i.e. bacterial and human enzymes, membrane, intracellular and nuclear receptors and ion channels. Contemporary medicinal chemistry strategies, including biomimetic and natural products-inspired design, fragment-based drug design (FBDD), approaches for achieving selectivity and drug-like properties will be applied. Ligands capable of modulating two or more drug targets of interest at the same time (MTDLs) will also be designed. The major proposed research topics for the next research programme period include development of new drugs targeting (i) neurodegeneration through inhibition of cholinesterases, monoamine oxidases and kinases, and modulation of monoaminergic receptors and oxidative targets, (ii) multidrug resistant bacteria and coronaviruses through inhibition of DNA gyrase, topoisomerase IV, MurA, D-Ala-D-Ala ligase B, penicillin biding proteins, proteasome, enoyl acyl carrier protein reductase (InhA) and cysteine proteases, (iii) the immune system through modulation of Toll-like receptors and galectins, inhibition of immunoproteasome and O-linked ß-N-acetylglucosamine transferase (OGT), (iv) cancer through inhibition of the human ether-a-go-go channels (hERG), potassium voltage-gated channels (Kv1.3), heat shock protein 90 (Hsp90), DNA topoisomerase II?, proteasome and modulation of the prostaglandin E2 receptor 4 (EP4). Toxicological aspects of the drug discovery process including the determination of (i) PADMET properties of new compounds, (ii) the mechanism of toxicity of endocrine disrupting chemicals, (iii) the influence of metabolism on biological activity and toxicity, and (iv) the effects of antioxidants on oxidative stability of compounds will also be a major research topic in this research programme.

Bibliographical references, arising directly from the implementation of the project:



Research programmes (co)funded by the Slovenian Research Agency.