All peptides were simulated in complex with LC3B protein by molecular dynamics (MD) simulations and the peptide binding free energy values were predicted by the Molecular Mechanics–Generalized Born surface area (MM-GBSA) approach, aiming to select the most promising FYCO1 analogs to be subsequently synthesized and tested by biophysical and biological in vitro assays on cancer cell lines. Here, MAP1LC3B is linked to cancer.