Permeation of Curcumin and Its Derivatives through the DPPC Model Membrane: A Molecular Dynamics Simulation Study

Curcumin (bis-α,β-unsaturated β-diketones), the main component of the turmeric plant, has therapeutic and preventive effects for many diseases, including cancers and diabetes. In this study, we deal with some novel anti-diabetic curcumin derivatives, synthesized and investigated provisionally by Yousefi et. al. [1] Both normal molecular dynamics and umbrella sampling simulations were performed on studied curcumin derivatives, to investigate their permeation through the DPPC model membrane. The potential of mean force (PMF) along the chosen reaction coordinate was calculated for each ligand, while the free energy (ΔG) was derived then from PMF. A meaningful correlation was observed between the inhibitory activity of studied curcumin derivatives against α-amylase and α-glucosidase (reported in Ref. 1) and their PMF profile, in which the one with lowest calculated PMF has less experimentally reported inhibitory activity.