Computational approach toward targeting the interaction of porphyrin derivatives with Bcl-2

Abstract

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 a 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 molecular dynamics (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 molecular mechanics-Poisson Boltzmann solvent accessible surface area method shows that mono-H 2 PzP-AQ has a comparable affinity with that of cognate ligand, 1XJ. Additionally, porphyrin binding was mainly supported by electrostatic and van der Waals energies.

6-Octadecenoic and Oleic Acid in Liquid Smoke Rice Husk Showed COVID-19 Inhibitor Properties

“…RMSF was used to monitor the fluctuation of amino acid residue [ 37 ]. The RMSF graph versus amino acid residue number was depicted in Figure 3 .…”