QM STUDY ON GLYCOSYL COUMARIN FOR THE INHIBITION OF THE ZINC ENZYME CARBONIC ANHYDRASE

Density functional theory (DFT) using B3LYP and M06 by employing two split-valance 6-31G* and 6-31+G*basis sets have been used to calculate the details of electronic structure and electronic energy of carbonic anhydrase XII enzyme active center (CA(XII)), glycosyl coumarin as effective inhibitor of this enzyme, and complex between these inhibitor and active center of carbonic anhydrase. Also thermodynamic functions such as standard enthalpies of formation (∆Hºf), standard entropy of formation (∆Sºf) and standard Gibbs free energy of formation (∆Gºf) for CA-inhibitor complexes are evaluated. The calculated results indicate that this new kind of inhibitors isnot coordinated to the Zn2+ ion against the traditional inhibitors.