QM study on inhibition mechanism of carbonic anhydrase model enzyme and new class ofanionic inhibitors

Interaction energy between different anionic inhibitors and carbonic anhydrase enzyme was studiedby employing DFT calculations. According to calculated results bromide (Br−) coordinate the zinc ion with adistorted tetrahedral geometry and formate bind to the enzyme active site by addition to the metal coordinationsphere generating a trigonal bipyramidal.

کلیدواژه ها:

Carbonic anhydrase ، Inhibitors ، DFT calculations ، inhibition mechanism