Molecular dynamics studies on Mdm2 complexes: An analysis of the inhibitor influence

► p53-Mdm2 complex is a interesting target for anticancer drug design. ► We tried to gain information on apo and inhibitor bound forms by means MD simulations. ► IMZ caused principal changes in the β-sheets surrounding the binding cleft (β2′). ► BDZ produced its most significant changes in the antiparallel β-sheets.