Theoretical Study of Interaction between Glycosyl Coumarin Inhibitors and Carbonic Anhydras Enzyme II & XII

Carbonic Anhydrase (CA) is an Enzyme having Zinc metal that catalyzes the reversible reaction of conversion of carbon dioxide to Bicarbonate. This Enzyme is vital for Biological systems such as the human body. In this research, the inhibitory mechanism of action of coumarin and some of its sugar derivatives with carbon anhydrase XII & II have been investigated. The most stable conformer of these Inhibitories was selected for calculations and their interaction with these two Enzymes was investigated. All calculations have been done by density functional theory (DFT) in the level of B_3LYP with basic set 6-31G* and with Minnesota function M06 with basic set 6-31+G*. In the following the thermodynamic variables of such reaction 〖∆S〗_(r×n)°, 〖∆H〗_(r×n)°, 〖∆G〗_(r×n)° have been calculated. Results show that the reaction between this family of Inhibitories and Carbonic Anhydrase Enzyme is not of the type of direct and syndetic but the Enzyme inactivates with the spacing effect.