Dunjic, Momir (24449089100)Momir (24449089100)DunjicTurini, Stefano (57204169360)Stefano (57204169360)TuriniNejkovic, Lazar (55566568600)Lazar (55566568600)NejkovicSulovic, Nenad (23499802400)Nenad (23499802400)SulovicCvetkovic, Sasa (40660903300)Sasa (40660903300)CvetkovicDunjic, Marija (23472894200)Marija (23472894200)DunjicDunjic, Katarina (57209181612)Katarina (57209181612)DunjicDolovac, Dina (59388025900)Dina (59388025900)Dolovac2025-07-022025-07-022024https://doi.org/10.3390/cimb46100661https://www.scopus.com/inward/record.uri?eid=2-s2.0-85207679003&doi=10.3390%2fcimb46100661&partnerID=40&md5=4bb274b9f1040e6d16e18790bd304ba4https://remedy.med.bg.ac.rs/handle/123456789/11479This study presents a comparative analysis of molecular docking data, focusing on the binding interactions of the natural compounds apigenin and luteolin with the proteins TP-53, pRb, and APOBEC, in comparison to conventional pharmacological ligands. Advanced bioinformatics techniques were employed to evaluate and contrast binding energies, showing that apigenin and luteolin demonstrate significantly higher affinities for TP-53, pRb, and APOBEC, with binding energies of −6.9 kcal/mol and −6.6 kcal/mol, respectively. These values suggest strong potential for therapeutic intervention against HPV-16. Conventional ligands, by comparison, exhibited lower affinities, with energies ranging from −4.5 to −5.5 kcal/mol. Additionally, protein–protein docking simulations were performed to assess the interaction between HPV-16 E6 oncoprotein and tumor suppressors TP-53 and pRb, which revealed high binding energies around −976.7 kcal/mol, indicative of their complex interaction. A conversion formula was applied to translate these protein–protein interaction energies to a comparable scale for non-protein interactions, further underscoring the superior binding potential of apigenin and luteolin. These findings highlight the therapeutic promise of these natural compounds in preventing HPV-16-induced oncogenesis, warranting further experimental validation for clinical applications. © 2024 by the authors.apigeninAPOBEChigh-performance computing (HPC)HPV-16luteolinmolecular dockingoncoprotein E6pRbprotein–protein interactionTP-53