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Comparative Molecular Docking of Apigenin and Luteolin Versus Conventional Ligands for TP-53, pRb, APOBEC3H, and HPV-16 E6: Potential Clinical Applications in Preventing Gy-necological Malignancies
Version 1
: Received: 15 August 2024 / Approved: 23 August 2024 / Online: 26 August 2024 (11:33:11 CEST)
How to cite:
Dunjic, M.; Turini, S.; Nejkovic, L.; Sulovic, N.; Cvetkovic, S.; Dunjic, M.; Dunjic, K.; Dolovac, D. Comparative Molecular Docking of Apigenin and Luteolin Versus Conventional Ligands for TP-53, pRb, APOBEC3H, and HPV-16 E6: Potential Clinical Applications in Preventing Gy-necological Malignancies. Preprints2024, 2024081765. https://doi.org/10.20944/preprints202408.1765.v1
Dunjic, M.; Turini, S.; Nejkovic, L.; Sulovic, N.; Cvetkovic, S.; Dunjic, M.; Dunjic, K.; Dolovac, D. Comparative Molecular Docking of Apigenin and Luteolin Versus Conventional Ligands for TP-53, pRb, APOBEC3H, and HPV-16 E6: Potential Clinical Applications in Preventing Gy-necological Malignancies. Preprints 2024, 2024081765. https://doi.org/10.20944/preprints202408.1765.v1
Dunjic, M.; Turini, S.; Nejkovic, L.; Sulovic, N.; Cvetkovic, S.; Dunjic, M.; Dunjic, K.; Dolovac, D. Comparative Molecular Docking of Apigenin and Luteolin Versus Conventional Ligands for TP-53, pRb, APOBEC3H, and HPV-16 E6: Potential Clinical Applications in Preventing Gy-necological Malignancies. Preprints2024, 2024081765. https://doi.org/10.20944/preprints202408.1765.v1
APA Style
Dunjic, M., Turini, S., Nejkovic, L., Sulovic, N., Cvetkovic, S., Dunjic, M., Dunjic, K., & Dolovac, D. (2024). Comparative Molecular Docking of Apigenin and Luteolin Versus Conventional Ligands for TP-53, pRb, APOBEC3H, and HPV-16 E6: Potential Clinical Applications in Preventing Gy-necological Malignancies. Preprints. https://doi.org/10.20944/preprints202408.1765.v1
Chicago/Turabian Style
Dunjic, M., Katarina Dunjic and Dina Dolovac. 2024 "Comparative Molecular Docking of Apigenin and Luteolin Versus Conventional Ligands for TP-53, pRb, APOBEC3H, and HPV-16 E6: Potential Clinical Applications in Preventing Gy-necological Malignancies" Preprints. https://doi.org/10.20944/preprints202408.1765.v1
Abstract
This study presents a detailed comparative analysis of Molecular Docking data, focusing on the binding interactions of conventional ligands and natural compounds, Apigenin and Luteolin, with TP-53, pRb, and APOBEC. Utilizing advanced bioinformatics techniques, coupled with Ar-tificial Intelligence software and High-Performance Computing (HPC), we measured and con-trasted the binding energies of these interactions. Additionally, we investigated protein-protein interactions between HPV-16 oncoprotein E6 and tumor suppressors TP-53 and pRb. Our findings demonstrate that the natural compounds Apigenin and Luteolin exhibit significantly higher binding affinities to TP-53, pRb, and APOBEC compared to conventional pharmacological ligands. The binding energies for Apigenin and Luteolin were approximately -6.9 kcal/mol and -6.6 kcal/mol, respectively, indicating their strong potential as therapeutic agents in inhibiting the oncogenic functions of HPV-16. In contrast, conventional ligands showed lower binding affinities, with energies around -4.5 to -5.5 kcal/mol. The study further revealed that the protein-protein interactions between E6 and TP-53, and E6 and pRb, exhibited considerably higher binding en-ergies, approximately -976.7 kcal/mol, due to the multiple interaction sites and the complex nature of protein interfaces. A conversion formula was developed to translate these high-energy inter-actions to a comparable scale for non-protein-protein interactions, highlighting the superior binding potential of natural compounds, which, through the same conversion formula, was shown to be higher than that of interaction between E6 with TP-53 and E6 with pRb. These results underscore the therapeutic promise of Apigenin and Luteolin in preventing HPV-16-related on-cogenesis. By demonstrating their higher binding affinities to crucial tumor suppressors, this study supports the development of natural compound-based therapies. The findings also em-phasize the necessity for further experimental validation to explore these compounds' efficacy in clinical settings. This comprehensive analysis provides a robust framework for understanding the comparative binding interactions and lays the groundwork for innovative therapeutic strategies against HPV-16.
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.