In Vitro Anticancer Potentiality and Molecular Modelling Study of Novel Cyclic Pentapeptides based on 1, 2-benzenedicarbonyl chloride

Cancer continues to be a leading cause of significant mortality globally. The conventional treatment methods currently in use are accompanied by notable side effects, and their efficacy falls short of achieving curative outcomes. Moreover, the considerable costs, technical demands, and cytotoxicity contribute to their limitations. Given their comparatively higher priorities, bioactive peptides with anti-cancer properties have emerged as treatment options within the therapeutic repertoire. This paper describes the synthesis and evaluation of a set of of Cyclo-(Nα-phthaloyl)-bis-[dipetide]-L- Lys -X, (X= ester, acid or hydrazide derivatives ) with potential cytotoxic activity against four human cancer cell lines using MTT growth inhibition assay. Compound 8, in particular, demonstrated significant cytotoxicity against the human colon cancer cell line (CaCo-2). Furthermore, an additional exploration encompassed the molecular docking of the promising derivative 20 to examine its binding mode within the active site of the EGFR enzyme. The docking results indicate a favorable fit, attributed to various hydrogen bond interactions with protein residues, hinting at potential anticancer activity.