Perfluoro Curcumin Strongly Interacts with ABC Transporter (ABCG2): A Molecular Docking Study

Cancer stem cells remain one of the most common reasons for drug resistance and therapeutic failure. The membrane transporter protein ABCG2 has been shown to be over expressed and efflux anti-cancer drugs from cancer stem cells. Despite therapeutic development, the cancer drug resistance and tumor recurrence have increased dramatically in last few years. Thus, identification of potential inhibitor for ABCG2 can be an effective therapeutic approach for cancer through targeting cancer stem cells. In this article, we have performed molecular docking between Curcumin derivatives and ABCG2. Perfluoro Curcumin out of 29 Curcumin derivatives showed highest binding energy, -10.1 kcal/mol with ABCG2, suggest that the Curcumin derivative can be used an effective inhibitor against ABCG2. Perfluoro Curcumin strongly interacted with the ABCG2 at their ligand binding site through hydrophobic interaction. These findings shed light on the molecular characteristics of the binding of Curcumin derivatives with ABCG2 and thus may significantly contribute in designing and optimizing therapeutic strategies against cancer through targeting cancer stem cells by using these agents