Investigating the Co-loading of Doxorubicin and Melittin on Polyethylene Glycol at Different Molar Ratios Using Molecular Dynamics Simulation

Abstract The co-loading of melittin (MLT) and doxorubicin (DOX) on polyethylene glycol (PEG) at different molar ratios was investigated with molecular dynamics (MD) simulation. The interaction potential between drug molecules and PEG was evaluated with Lennard-Jones (LJ) and electrostatic potentials. Also, the conformational change was calculated to assess. The results indicated that the 1:2 (DOX: MLT) molar ratio has a strong binding energy with PEG, and also, at this molar ratio, the secondary structure of MLT is the same as that of the water medium. At a molar ratio of (2:1) (DOX: MLT), the secondary structure of the MLT and, as a result, its properties have changed, so this ratio is not suitable for co-loading of DOX and MLT on PEG. The obtained results at the molecular level are suitable for designing drug carriers based on drugs and polymers.