Researchers from the Department of Chemistry, Branimir Bertoša and Katarina Radman, in collaboration with researchers from the Ruđer Bošković Institute in Zagreb (Marijeta Kralj, Marija Mioč, Tatjana Šumanovac) and the ELKH Research Centre for Natural Sciences in Budapest (Balázs Sarkadi i Ágnes Telbisz) have published the scientific paper Interaction of crown ethers with the ABCG2 transporter and their implication for multidrug resistance reversal in the journal Histochemistry and Cell Biology (IF = 4.304).
In this study, the mechanism of ABCG2-inhbitory activity of crown ether compounds and natural ionophores was investigated. Both experimental and computational methods were used to provide comparative aspects for the transporter–compound interactions and their role in restoring chemosensitivity capabilities. Scientist from the Department of Chemistry used computational methods to explain the molecular basis of transporter-compound interactions which enabled deeper interpretation of experimental data. The results of the study pave the way for the development of new crown ether compounds with improved ABCG2-inhibitory properties. Computational study presented in the paper originated from Katarina Radman's master thesis which was supervised by Branimir Bertoša.