Self-assembled peptide (CADY-1) improved the clinical application of doxorubicin

Predicted interactions between doxorubicin and CADY-1. Simulation was carried out at pH 7.0 using the GROMACS program and the all-atom force field GROMACS software. The CADY-1 peptide was solvated in a 3 × 3 matrix containing a single doxorubicin molecule in the middle. The pitch interval of CADY-1 was at 1.2 nm. MD simulations were performed with periodic boundary conditions at constant temperatures at 298 K. Bond lengths were constrained with the SHAKE algorithm and the time step for dynamics was 5 ns. Doxorubicin is shown in sphere model, peptides are shown in ribbon representation and the nearby residues are shown in stick model.