5-Fluorouracil Co-crystals and Their Potential Anti-cancer Activities Calculated by Molecular Docking Studies

摘要: A series of co-crystals containing 5-fluorouracil as the active pharmaceutical ingredient were prepared via mechanochemical grinding and a normal solution method. Results indicate that both methods produced similar products, verified by comparison X-ray powder diffraction patterns. Structural studies on this revealed non-ionic interactions present in crystal lattice form 1, 2, 3-dimensional networks through persistent hydrogen bonds formed certain functional groups; these may be used templates to create new solid-state structures. Docking using CDOCKER protocol Discovery Studio Version 2.5 investigate potential anti-cancer activities novel against colorectal cancer target protein, human thymidylate synthase. The results compared with control ligand, dUMP, which is also found structure deposited protein model, 1HVY. interaction energy -34.65 kcal/mol dUMP was calculated, indicating are promising compounds. Developing co-crystals; synthesis, characterization their from molecular docking. study, synthase (PDB: 1HVY, shown cartoon), showing secondary structure. ligands (red), 1 (blue), 2 (green), 3 (yellow), 4 (purple) superimposed binding pocket.