Docking Studies on the Binding Properties of Methotrexate to Human Serum Albumin

Human serum albumin (HSA) is one of the main endogenous vehicles for biodistribution of molecules by blood plasma. Association equilibrium constants and thermodynamic parameters for the interaction of HSA with Methotrexate were studied by docking. Docking study provides remarkable information on binding sites of HSA with drugs, estimating the binding parameters in some specific places on biomolecules. Docking study suggests that Methotrexate interacts with one lysine, two arginine, one Asparagine and one Glutamine residues, specifically. The Estimated of Gibbs free energies (ΔG°) is equal to -52.67 kJ mol-1 for the best model.