Harnessing Molecular Docking for Drug Discovery in the Galectin-3 Protein

Molecular docking is a fundamental technique in drug discovery, used to predict how a ligand interacts with a target protein or enzyme. This research focuses on the Galectin-3 (G-3) protein, a key factor in excessive scar tissue formation, which is prevalent in pulmonary fibrosis patients. One of the greatest challenges in drug discovery is accurately calculating the binding energy between a potential drug candidate and its target. By constructing drug-protein complexes, binding affinities can be determined using Amber. The selection of the best drug binding affinity corrects the malfunction of the G-3 protein.