Hirshfeld analysis, anticancer efficacy and molecular docking studies for ferrocenecarboxaldehyde oxime and ferrocene-based aldimine

Abstract

Ferrocenecarboxaldehyde oxime 1 and ferrocene-based aldimine 2 were evaluated for their anticancer potentials against MCF-7 and T47D cell lines supported with molecular docking studies. Aldoxime 1 demonstrated an IC₅₀ that was 2.4 to 1.5 times more potent than aldimine 2 against MCF-7 and T47D cancer cell lines, indicating its superior anticancer activity. Molecular docking analyses showed that both compounds exhibited strong binding affinities to the EGFR receptor, a well-known cancer receptor. These findings highlight the significant potential of these compounds as effective anticancer agents. In addition, Hirshfeld analysis for molecular packing was used to inspect the possible contacts which control the molecular packing of both compounds. For aldoxime 1, the important N…H interactions contributed by 10.1% while for aldimine 2, the C...H (25.7%) and O...H (7.0%) contacts were the most significant.