Interaction energy and electronic structural details of complexation between azide as an anionic inhibitor and active site of α-CA enzyme:DFT study

Density functional theory (DFT) using B3LYP functional and split-valance 6-311G** basis set have been used to optimized the structures of azide inhibitor and complex between this inhibitor with active site of α-carbonic anhydrase (CA) enzyme. According to predicted results the zinc cation in the active site of the CA enzyme prefers tetrahedral geometry. While the azide anion is coordinated to the zinc, the geometry could be change to trigonal bipyramidal or the tetrahedral geometry. Also the azide anion belongs the second group of inhibitors of α-carbonic anhydrase which possess pharmacological applications

Keywords:

DFT calculation , Carbonic anhydrase , Azide , Inhibitor , Anticancer