In conclusion, suggested rules as prediction structural markers of a promising anti-cancer p53-based peptide are including a) the presence of suitable C-terminal residues of p53-based peptides especially Glu9, Leu10, and Met11, b) the use of serine as the last residue, c) the appropriate ΔGbinding to MDM2/X, generated by the umbrella sampling method. Here, TP53 is linked to cancer.