Homology modeling of T. cruzi and L. major NADH-dependent fumarate reductases: Ligand docking, molecular dynamics validation, and insights on their binding modes

- T. cruzi and L. major NADH-fumarate reductases 3D models are proposed.
- Models are validated using a combination of computational methods and tools.
- NADH cofactor and substrate interactions at the active site are examined.
- Hydrogen-bonded water molecules appear to play a relevant role in the mechanism.
- Known and potential inhibitors interactions are examined by molecular docking.