PreprintArticleVersion 1This version is not peer-reviewed
Molecular Docking Analysis, of Natural Compounds from Cold-Pressed and Essential Oils, Against Human Papillomavirus (HPV): Therapeutic Implications for Gynecological Viral Infections
Version 1
: Received: 13 August 2024 / Approved: 13 August 2024 / Online: 14 August 2024 (09:07:36 CEST)
How to cite:
Dunjic, M.; Turini, S.; Nejkovic, L.; Sulovic, N.; Cvetkovic, S.; Dunjic, M.; Dunjic, K.; Dolovac, D. Molecular Docking Analysis, of Natural Compounds from Cold-Pressed and Essential Oils, Against Human Papillomavirus (HPV): Therapeutic Implications for Gynecological Viral Infections. Preprints2024, 2024080987. https://doi.org/10.20944/preprints202408.0987.v1
Dunjic, M.; Turini, S.; Nejkovic, L.; Sulovic, N.; Cvetkovic, S.; Dunjic, M.; Dunjic, K.; Dolovac, D. Molecular Docking Analysis, of Natural Compounds from Cold-Pressed and Essential Oils, Against Human Papillomavirus (HPV): Therapeutic Implications for Gynecological Viral Infections. Preprints 2024, 2024080987. https://doi.org/10.20944/preprints202408.0987.v1
Dunjic, M.; Turini, S.; Nejkovic, L.; Sulovic, N.; Cvetkovic, S.; Dunjic, M.; Dunjic, K.; Dolovac, D. Molecular Docking Analysis, of Natural Compounds from Cold-Pressed and Essential Oils, Against Human Papillomavirus (HPV): Therapeutic Implications for Gynecological Viral Infections. Preprints2024, 2024080987. https://doi.org/10.20944/preprints202408.0987.v1
APA Style
Dunjic, M., Turini, S., Nejkovic, L., Sulovic, N., Cvetkovic, S., Dunjic, M., Dunjic, K., & Dolovac, D. (2024). Molecular Docking Analysis, of Natural Compounds from Cold-Pressed and Essential Oils, Against Human Papillomavirus (HPV): Therapeutic Implications for Gynecological Viral Infections. Preprints. https://doi.org/10.20944/preprints202408.0987.v1
Chicago/Turabian Style
Dunjic, M., Katarina Dunjic and Dina Dolovac. 2024 "Molecular Docking Analysis, of Natural Compounds from Cold-Pressed and Essential Oils, Against Human Papillomavirus (HPV): Therapeutic Implications for Gynecological Viral Infections" Preprints. https://doi.org/10.20944/preprints202408.0987.v1
Abstract
This study investigates the use of artificial intelligence (AI) and ethnobotanical knowledge to identify natural compounds with potent antiviral activity against HPV-16. Through molecular docking simulations, we evaluated the binding affinities of various essential oil components, in-cluding Apigenin, against the key antigenic determinants of HPV-16 (E6, E7 oncoproteins, and L1 major capsid protein). Apigenin exhibited strong binding affinities, particularly to E6 Oncopro-tein. To further enhance these findings, we employed an AI-driven reverse engineering approach to predict a natural compound with superior efficacy. The AI identified Luteolin, a flavonoid with additional hydroxyl groups, as a promising candidate. Comparative docking studies demon-strated that Luteolin possesses significantly stronger binding affinities to all three HPV-16 targets, surpassing the efficacy of Apigenin. This work highlights the potential of AI in accelerating the discovery and optimization of natural antiviral agents, providing a powerful tool for pharmaco-logical and ethnopharmacological screenings. Our findings suggest that AI-guided identification of natural compounds can lead to the development of more effective antiviral therapies, warranting further experimental validation and potential synthesis in laboratory settings.
Medicine and Pharmacology, Medicine and Pharmacology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
