Simulation of drug-like molecules by computational protein-ligand docking for inhibiting the undesired dimerization of Interferon Regulatory Factor (IRF3) proteins*

Undesired dimerization of proteins has often been linked to a variety of diseases. This article studies high throughput screening of drug-like molecules capable of binding to Interferon Regulatory Factor (IRF) proteins in order to inhibit dimerization of these proteins. A population of small molecules with physicochemical characteristics needed for the inhibition of protein dimerization was generated by the development of a genetic algorithm by using RDkit. The molecule screening was performed by protein-ligand docking for the best binding affinity on proteins by using AutoDock Vina and Rosetta software. The screening outputs were validated by comparing them with experimental results.