Exploring Therapeutic Potential of Nutraceutical Compounds from Propolis on MAPK1 Protein Using Bioinformatics Approaches as Anti-Coronavirus Disease 2019 (COVID-19)

Abstract

This study explores the potential of propolis, a natural substance, as a gene therapy for treating COVID-19. Despite the advent of COVID-19 vaccines, their side effects pose new health challenges. Utilizing network pharmacology, this research identifies propolis compounds through various databases and assesses their ability to target proteins associated with COVID-19. MAPK1 emerges as a potential therapeutic target, and molecular docking reveals Broussoflavonol F, Glyasperin A, and Sulabiroins as promising compounds with strong binding affinities, i.e.,- 9.0, -9.0, and -8.8 kcal/mol, respectively, exceeding the native ligand (-7.2 kcal/mol). Molecular Dynamics displays stable complex behavior, with backbone RMSD values consistently below 4 Angstroms and RMSF simulations showing minimal fluctuations within ±2 Angstroms error. Moreover, MM-PBSA analysis further supports the strong binding of Broussoflavonol F, Glyasperin A, and Sulabiroins A, with relative binding energies of -122.82±89.65, 131.48±95.39, and -155.97±111,37 kJ/mol, respectively. These results indicate that propolis has potential as an anti-COVID-19 agent, primarily through inhibiting the MAPK1 pathway. However, further research is needed to validate these results and develop practical applications for COVID-19 therapy. This study underscores the significance of network pharmacology and computational models in understanding propolis mechanisms, offering potential directions for future research and treatment strategies against COVID-19.