Cancer remains one of the leading causes of death worldwide, with the MYC oncogene being a key driver of tumor progression through its role in promoting uncontrolled cell growth. This study aims to design and evaluate peptide inhibitors targeting the interaction between MYC and DNA, which is essential for MYC’s oncogenic function. Utilizing advanced computational methods, including RF diffusion, AlphaFold, and PyMOL, 30 potential peptide candidates were identified. These peptides were assessed based on their IPAE values, which ranged from 6.151 to 9.981, reflecting their effectiveness in disrupting MYC-DNA interactions. The use of AlphaFold enabled accurate prediction of the 3D structures of the MYC-MAX-DNA complex, while PyMOL provided visualization and structural analysis to confirm binding sites and key hotspots where the peptides interact. This detailed analysis confirmed that the peptides effectively target critical regions within the complex. Our findings underscore the potential of these peptides as novel inhibitors of MYC-driven cancer progression. The promising results suggest that these peptides could serve as the basis for new targeted cancer therapies. Moving forward, experimental validation of the peptide candidates will be conducted to confirm their binding affinity and biological activity. Additionally, structural refinement and optimization of the peptide designs will be pursued to enhance their therapeutic potential. Preclinical studies will be essential to evaluate the efficacy and safety of these peptide inhibitors in vivo. This research provides a foundation for developing innovative treatments aimed at targeting MYC-driven cancers.