Sulfamethoxazole: Molecular Docking and Crystal Structure Prediction

Abstract

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