Muchtaridi, Muchtaridi and Prasetiawati, Riska and Alawiah, Siti Ajah and Salsabila, Shela and Fakih, Taufik Muhammad and Nuwarda, Rina Fajri and Ikram, Nur Kusaira Khairul (2025) Revitalizing Recovery: Unveiling the Potential of Apigenin and Related Flavonoids in Long COVID-19 Therapy Through Molecular Dynamics Simulation. Applied Sciences-Basel, 15 (3). p. 1493. ISSN 2076-3417, DOI https://doi.org/10.3390/app15031493.
Full text not available from this repository.Abstract
Long COVID-19, also known as post-acute sequelae of SARS-CoV-2 infection (PASC), involves symptoms or effects that persist for more than 4 weeks after the initial SARS-CoV-2 infection. One contributing factor to this condition is the disruption in the expression of the antioxidant enzyme Nuclear Factor Erythroid-2 (Nrf2) induced by the COVID-19 infection. Apigenin and related flavonoids, known for their diverse pharmacological activities, including potent antioxidant properties, have emerged as promising candidates for Long COVID-19 therapy. These compounds, particularly apigenin, are recognized for their ability to modulate oxidative stress and inflammation, making them potential activators of the Nrf2 pathway. This study aims to predict the activity of apigenin and its related flavonoids as Nrf2 activators using molecular modeling and molecular dynamics (MD) techniques, providing insights into their therapeutic potential in managing Long COVID-19. The findings from the molecular modeling analysis indicate that apigenin has a favorable affinity, with a free energy value (Delta G) of -6.40 kcal/mol. Additionally, MD simulation results demonstrate the strong stability of the Keap1-apigenin complex, with an average Root Mean Square Deviation (RMSD) value below 0.20 nm and the lowest average Root Mean Square Fluctuation (RMSF) value of 0.86 nm. Using the Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) calculation method, the binding affinity of the Keap1-apigenin complex yields a lower free energy value (Delta G) of -67.039 kJ/mol, consistent with the molecular modeling results. Apigenin also exhibits the ability to inhibit the binding of Nrf2 to the hydrophobic surface of Keap1, with a total energy value of 993.266 kcal/mol and binding affinity value of -1.162 kJ/mol through peptide-receptor docking. In conclusion, the comprehensive results suggest that apigenin has the potential to be a lead compound for developing Nrf2 activators specifically designed for Long COVID-19 therapy.
| Item Type: | Article |
|---|---|
| Funders: | Ministry of Research and Technology of the Republic of Indonesia (RISTEK), Academic Leadership Grant (1503/UN6.3.1/PT.00/2024) |
| Uncontrolled Keywords: | Long COVID-19; apigenin; Nuclear Factor Erythroid-2 (Nrf2); molecular docking; molecular dynamics (MD) simulation |
| Subjects: | Q Science > QH Natural history R Medicine > RM Therapeutics. Pharmacology R Medicine > RS Pharmacy and materia medica |
| Divisions: | Faculty of Science > Institute of Biological Sciences |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 22 Apr 2025 07:28 |
| Last Modified: | 22 Apr 2025 07:28 |
| URI: | http://eprints.um.edu.my/id/eprint/47944 |
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