Fig. 9

Molecular Docking and Drug Screening for 3 Key Proteins. (A) Interaction network of the three key proteins (AZU1, MPO, and RETN). (B) Top 10 candidate molecules identified from the DSigDB database for potential therapeutic interaction with the key proteins, with Pioglitazone and Rosiglitazone highlighted. (C-E) Molecular docking simulations showing the binding of Pioglitazone to AZU1 ((C)) with a binding energy of -8.1 kcal/mol, MPO (D) with a binding energy of -9.2 kcal/mol, and RETN (E) with a binding energy of -8.1 kcal/mol. (F-H) Molecular docking simulations showing the binding of Rosiglitazone to AZU1 (F) with a binding energy of -7.4 kcal/mol, MPO (G) with a binding energy of -8.7 kcal/mol, and RETN (H) with a binding energy of -7.7 kcal/mol