Design, Synthesis and Molecular Docking Studies of Novel Amino Acids and Peptide Derivatives Based on Phthaloyl Chloride With Expected Anticancer Activity.

This paper discusses the synthesis and characterization of Nα-phthaloyl)-bis-[amino acid]-X, Nα-phthaloyl)-bis-[dipeptide]-X derivatives were conducted, followed by a cytotoxicity evaluation against human cancer cell lines. Compounds 12 and 16 exhibited notable cytotoxic activity against the human colon (CaCo-2) cancer cell line. Molecular docking of these promising derivatives (12 and 16) revealed favorable binding within the active site of the EGFR enzyme, suggesting potential anticancer activity. These docking results suggest a well-fitted interaction involving diverse hydrogen bond interactions with protein residues, indicating a potential for eliciting anticancer activity through this mechanism. This comprehensive approach integrates synthesis, cytotoxicity evaluation, and molecular docking, providing valuable insights into the anticancer properties of these compounds, especially against colon cancer cells.