Bcl-2 protein has been identified as a potential therapeutic target of cancer. Many inhibitors which target the protein have been developed. Here, we investigated the interaction between porphyrin conjugated with anthraquinone group with variation on meso substituent either pyrazolium or pyridine, and Bcl-2 using computational molecular docking and molecular dynamics simulation. Molecular docking was performed using AutoDock Vina, while MD simulation of 50 ns was conducted using AMBER16. Our study indicates that the designed compounds interacted with crucial residues of Bcl-2 active site. Prediction of binding free energy by MM-PBSA method shows that mono-H2PzP-AQ has comparable affinity with that of cognate ligand, 1XJ. Additionally, porphyrin binding was mainly supported by electrostatic and van der Waals energies.
Key words: Bcl-2, cancer, MM-PBSA, molecular docking, molecular dynamics simulation, porphyrin
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