Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions

Figure 5

The 2D and 3D binding interactions of compound 11a against human myeloperoxidase (PDB ID: 1DNU). 3D ribbon and line models show the binding pocket structure of human myeloperoxidase with compound 11a. Hydrogen bonds between compounds and amino acids are shown as green dashed lines, and hydrophobic interactions are shown as pink lines.