Punica granatum L. Peel: Anticancer Activity on Hep3B, Drug‐likeness, ADMET Prediction, and Molecular Docking with EGFR‐TK

Abstract The side effects of the cancer treatment medications that have sparked renewed interest in herbal formulation research. Due to its high phytochemical content, Punica granatum L. (different parts of pomegranate), a basic traditional medicine source, is an excellent option for the anticancer research. In this study, the anticancer activity of Punica granatum L. (Hicaz variety) peel extract on the Hep3B cell line was determined by the MTT test. The results showed that P. granatum L. peel extract showed a cytotoxic effect on the Hep3B cell line (cancer) but no effect on the AML12 cell line (healthy). To explain the anticancer effect, the main bioactive components of P. granatum L. peel, which are ellagic acid, abscisic acid, ethyl gallate, phlorizin, gallic acid, and myricetin, were performed in a docking study with the EGFR‐TK (PDB ID: 1M17). The docking poses showed that all selected compounds that bind to the same site as the EGFR‐TK inhibitor erlotinib, while ellagic acid (−8.8 kcal/mol), myricetin (−8.9 kcal/mol), and phlorizin (−8.7 kcal/mol) have lower binding energy. Also, drug similarity, physicochemical, and ADMET properties of these selected phenolic compounds were evaluated. All results indicated that P. granatum L. peel could be a potential therapeutic candidate against liver cancer.