The Determination of Molecular Electrostatic Potential and Anticancer Properties of Eugenol: A Theoretical Study

Cancer is one of the deadliest diseases worldwide, and for this reason, it is a prominent field of study in drug development. It has been reported in various studies that some of the plants and essential oils obtained from plants have high anticancer activities. This situation is related to the compound groups found in plants and essential oils. Studies on using essential oils in combination with synthetic drugs or aromatherapy are ongoing. Essential oils show cytotoxic properties and may play a role in the death of cancer cells. Eugenol is an important compound found in clove, laurel, and cinnamon essential oils that has anticancer activity in various types of cancer. Eugenol has the ability to reduce cyclooxygenase-2 (COX-2) activity and to inhibit cell proliferation through NF-κB suppression in various types of cancer. In this study, the binding profiles of eugenol with COX-2 and Human inhibitor of nuclear transcription factor κB (IkB) kinase beta, which plays a crucial role in the NF-κB signaling pathway, were examined by molecular docking study, which is one of the methods used in computer-aided drug design. A supporting study was performed to understand the electrostatic complementarity between ligand and receptor by molecular electrostatic potential (MEP) analysis. As a result of the study, it was comparatively presented that eugenol has similar interaction profiles with reference compounds.