Akademik Veri Yönetim Sistemi
ANKARA UNIVERSITESI ECZACILIK FAKULTESI DERGISI, cilt.49, sa.2, ss.425-436, 2025 (Scopus)
ABSTRACT
Objective: Phase II detoxification enzymes called Glutathione S-Transferases (GSTs) protect our bodies from the harmful effects of xenobiotics. The GSTP1 isoenzyme not only detoxifies toxic substances but also contributes to cancer treatment resistance. The earliest and most potent GST inhibitor is ethacrynic acid (EA). This work compares graphene quantum dots (GQDs) with EA that has been shown to be beneficial in anticancer investigations, using molecular docking analysis in order to offer the idea of a possible inhibitor of GSTP1.
Material and Method: The density functional theory (DFT) method was applied to theoretical calculations on the GQDs compound using Gaussview 5.0 software. The application Gaussian 09 was used to refine the geometry. Calculations of molecular electrostatic potential (MEP) were used to identify the compounds' reactive sites. PyRx Tools and AutoDock Vina software were used to conduct molecular docking studies between the optimized EA and the GQDs molecule with GSTP1. The receptor-ligand interactions were visualized using Discover Studio Visualizer 4.0.
Result and Discussion: GQDs were found to interact with the H Site residues of GSTP1, as in EA. However, their electrophilicity was much lower than EA. We think that they can be GSTP1 inhibitors by increasing their electrophilicity with surface modifications.
Keywords: Density functional theory, glutathione S-transferase, graphene quantum dots, molecular docking.