Bi-digital O-ring Test (BDORT),Coupled with Artificial Intelligence (AI),and Molecular Docking Analysis of Natural Compounds from Cold-pressed and Essential Oils Against Human Papillomavirus (HPV)

Abstract

Introduction: Human papillomavirus (HPV) is a prevalent sexually transmitted infection linked to cervical cancer. The current therapeutic landscape remains limited, necessitating novel antiviral compounds. Cold-pressed and essential oils possess bioactive components with antiviral properties. This study integrates the Bi-Digital O-Ring Test (BDORT), Artificial Intelligence (AI), and molecular docking to identify natural compounds targeting HPV oncoproteins. Materials and Methods: BDORT was used to pre-screen bioactive compounds from oil mixtures, assessing bioenergetic affinity for HPV-16 E6 and E7 oncoproteins, which degrade tumor suppressors TP-53 and pRb. AI-assisted molecular docking simulations (1-Click Docking) evaluated binding affinities and molecular interactions of the BDORT-selected compounds. The docking study focused on HPV-16 E6 and E7 oncoproteins and L1 major capsid protein. Results: Apigenin and luteolin exhibited the highest bioenergetic responses. Apigenin displayed binding affinities of −7.8 kcal/mol (E6), −5.6 kcal/mol (E7), and −3.7 kcal/mol (L1). Luteolin showed affinities of −8.1 kcal/mol (E6), −5.6 kcal/mol (E7), and −7.9 kcal/mol (L1). These findings suggest their potential as competitive inhibitors of HPV oncoproteins. Discussion: The BDORT–AI–molecular docking approach enhances compound selection efficiency and predictive accuracy. Apigenin and luteolin may inhibit HPV oncogenesis by preserving TP-53 and pRb functions. Conclusions and Future Perspectives: This study validates an integrative methodology for identifying natural anti-HPV compounds. Future research should explore pharmacokinetics, formulation strategies, and clinical trials to assess therapeutic efficacy and safety in HPV-related disease management.