Mina Ghiasi - Department of Chemistry, Faculty of Physics & Chemistry, Alzahra University, Tehran, Iran
Khadijeh Salman Mahini - Department of Chemistry, Faculty of Physics & Chemistry, Alzahra University, Tehran, Iran

Density functional theory (DFT) using B3LYP and 6-31١G** basis set have been employed to calculate thedetails of electronic structure and electronic energy of carbonic anhydrase enzyme active center (CA) as abiocatalyst, some inhibitors of this enzyme and complex between these inhibitors and active center of carbonicanhydrase. The calculated results indicate that deprotonated inhibitors are coordinated to the Zn2+ ion at thecenter of biocatalyst active site and all the complexes have tetrahedral geometry. In all calculations solventeffects have been considered in protein medium using PCM method.

Carbonic anhydrase, Biocatalyst, Inhibition mechanism, DFT