Akademik Veri Yönetim Sistemi
Western Journal of Medical Science and Research (WJMSR), cilt.2, sa.1, ss.1-8, 2025 (Hakemli Dergi)
Abstract Objective: This study aims to investigate the binding capacities of potential anti-apoptotic inhibitor agents, such as Esomeprazole, Niclosamide, and Piroxicam, to the BCL-2 protein and their potential to inhibit the apoptotic pathway. The BCL-2 protein, which plays a critical role in the apoptosis process, is considered a key target in the progression of various diseases, including cancer. Methods: The BCL-2 protein structures used in the study were obtained from the Protein Data Bank (RCSB PDB) database and optimized using AutoDock software. Ligand structures were retrieved from the ChEBI database and converted to PDBQT format using PyRx software. Molecular docking simulations were performed using PyRx and AutoDock software, and the binding affinities of the ligands to the active site of BCL-2 were estimated with the AutoGrid engine. The resulting binding modes and interactions were analyzed using the Biovia Discovery Studio Visualizer 2021 software. The reliability of the simulations was confirmed by the 0 RMSD/LB and RMSD/UB values of the binding modes. The study found that Esomeprazole, Niclosamide, and Piroxicam exhibit binding affinities of -6.8 kcal/mol, -7.1 kcal/mol, and -7.3 kcal/mol, respectively, to the BCL-2 protein. The results indicate that these three molecules have the potential to inhibit the apoptotic pathway by binding to the active site of BCL-2. Notably, Piroxicam demonstrated a higher binding affinity compared to the other agents. Conclusion: The findings reveal the therapeutic potential of Esomeprazole, Niclosamide, and Piroxicam as antiapoptotic inhibitors.