Sulfamethoxazole: Molecular docking and crystal structure prediction

The conformational stability of sulfonamide derivatives was examined in the active site of the Dihydropteroate synthase enzyme. The best-docked conformer was identified via the molecular docking approach. Possible stable packing of best-docked conformer was predicted and evaluated from the intermolecular interactions. Further, the interactions of stable conformers with the active site residue were characterized by charge density analysis based on Bader’s Quantum Theory of Atoms in Molecules.