Binding of Foeniculum vulgare essential oil and its major compounds to double-stranded DNA: In silico and in vitro studies

Abstract Cancer is considered the second leading cause of death in the world. DNA is one of the most important targets in designing anticancer drugs. Changing the gene expression by sequence-specific DNA binders is a rational approach to combat cancer. We evaluated the interaction profiles of aerial part and seed essential oils of Foeniculum vulgare, anethole, and limonene with DNA using in vitro and silico methods. The antioxidant activity of the seed essential oil (IC50 = 5.58 ± 0.53 mg/ml) was higher than the aerial part essential oil (IC50 = 15.6 ± 0.06 mg/ml). The Ka of aerial part essential oil to DNA was more than the seed essential oil. Anethole showed more affinity to DNA compared to d -limonene. Molecular modeling studies showed that anethole formed more stable and stronger interactions with both GC and AT-rich DNA strands than limonene. Anethole demonstrated insignificant selectivity toward the AT-rich DNA strand.