Supplementary materials.pdf (2.85 MB)
Exploring new imines as anti-inflammatory COX and 5-LOX inhibitors with an improved pharmacokinetic profile
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posted on 2024-01-31, 09:16 authored by Mona F. Said, Bahia A Moussa, Marianne A Mahrouse, Sarah M Marie, Nada M. Mohamed- S1. Self-docking results in COX-1 (PDB ID: 4O1Z) enzyme
-S2. Self-docking results in COX-2 (PDB ID: 3LN1) enzyme
- S3. The 2D interactions of meloxicam MXM and 4d using COX-1 (PDB:4O1Z)
- S4. The 2D and 3D interactions of 11e at the binding site of COX-1
-S5. The 2D interactions of 11c at the binding site of COX-1
-S6. The 2D interactions of celecoxib CEL and 11c using COX-2 (PDB:3LN1)
-S7. The 2D and 3D interactions of 11e using COX-2 (PDB:3LN1)
-S8. The 2D interaction of 11e with 5-LOX (PDB:3O8Y)
-S9. Biological activity results
-S10. The molecular docking simulation results COX-1 (PDB ID: 4O1Z), COX-2 (PDB ID: 3LN1) and 5-LOX
-S11. In silico physicochemical, pharmacokinetics, and drug-likeness evaluation
