MOLECULAR DOCKING STUDY OF Fe(III) COMPLEXES CONTAINING SALEN-TYPE SCHIFF BASES

Our previous work reported the synthesis of Fe(III) complexes containing unsymetrical salen-type Shiff bases from the reaction of 2-hydroxynaphthaldehyde with substituted salicylaldehyde. The cytotoxic activities of these compounds were then evaluated against KB and HepG2 cancer cell lines. The results indicated that Fe(III) complexes exhibited significant anticancer potential, with low IC₅₀ values ranging for both KB and HepG2. To further investigate the binding mode between the ligands and a biological target, molecular docking analysis was performed in this study. Epidermal growth factor receptor (EGFR) tyrosine kinase was chosen as a receptor model because of its relevance to anticancer drug development. The molecular docking results revealed that the stabilization of the Fe(III) complex-receptor was mainly influenced by the nature and position of substituents on the salicylidene moiety. Specifically, among six studied compounds, two high-potency complexes achieved a robust network of 16 interactions, including key salt bridges and attractive charge bonds with Asp831, which were absent in less active derivatives. These findings provide valuable insights into the potential inhibitory mechanisms of the synthesized Fe(III) complexes and support their potential development as novel anticancer agents targeting EGFR.