DRUG REPURPOSING OF COMMERCIALLY AVAILABLE AZOLES AGAINST ASPERGILLOSIS PEROXIREDOXIN ASP F3 ALLERGEN DRUGS
Keywords:Drug repurposing, Azoles, Aspergillosis, Molecular docking, ADMET
Objectives: Aspergillus peroxiredoxin is a significant contributor to a multitude of infections in both humans and animals infecting the respiratory system due to which lungs related illnesses and fatalities continue around the globe. This research examines various antifungal drugs which are effective against aspergillus.
Methods: The present study implements computational methods to assess the effectiveness of several phytochemicals toward the A. peroxiredoxin protein PyRx, the virtual screening tool was used to systematically perform molecular docking. It was done so to test the binding affinity with A. peroxiredoxin protein 5J9B, 10 phytocompounds were selected from Azole Antifungals which was based on previous knowledge. Using ADMET filters, the pharmacological evaluation of the ligands was performed.
Results: The ligands flutrimazole, clotrimazole, fluconazole, sertaconazole, and bifonazole demonstrated the best binding with the target protein peroxiredoxin Asp f3.
Conclusion: The broad-spectrum anti-fungal drug Flutrimazole demonstrated the least binding and best pharmacological parameters with the target proteins. This drug can be repurposed for other fungal infections.
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