UNLOCKING THE POTENTIAL: EXPLORING EUGENOL'S MOLECULAR DOCKING WITH ORAL CANCER TARGETS ARRB1, FLNA, CALM3, AND HTT

Dr. Prabhu R.*, Sesha Kumar S. S., Anisaa L., Naveena N. and Priyadharshini S.

ABSTRACT

Eugenol, a prominent phenolic compound derived from betel leaves (Piper betle), exhibits significant therapeutic and preventive properties in cancer, rendering it a compelling prospect for anticancer interventions. This study aimed to investigate the interactions between eugenol and four oral cancer-associated genes (ARRB1, FLNA, CALM3, and HTT) using molecular docking analysis. The molecular docking simulations were performed using AutoDock software, which predicted the binding interactions between eugenol and target proteins. The binding energies of eugenol with each gene were calculated to determine their affinity towards the ligand. The docking results revealed that eugenol exhibited favorable binding interactions with all four genes, indicating its potential to inhibit their activities. Among the target genes, CALM3 showed the lowest binding energy, indicating the strongest binding affinity with eugenol. Subsequently, the order of increasing binding energy and decreasing binding affinity revealed HTT, ARRB1, and FLNA. Visualization of binding interactions between eugenol and the target proteins provided insights into the molecular interactions and potential mechanisms of action. The identified outcomes underscore the therapeutic potential of eugenol in targeting specific genes implicated in oral cancer development, thereby positioning it as a promising agent for oral cancer treatment.

Keywords: Eugenol, molecular docking, oral cancer, ARRB1, FLNA, CALM3, HTT, Piper betle.