Comparison of the inhibitory effect of thiocyanate and isothiocyanate on inhibition of carbonic anhydrase enzyme: The DFT study

The theory of density function, a theory in the framework of quantum mechanics to study the electron structure with basic set B3LYP/6311++G** computation has been used to optimized the structures of thiocyanate and isothiocyanate and complex between these inhibitors with active site of α-CA enzyme. The anions of thiocyanate and isothiocyanate is coordinate to the zinc as five ligand in intermediate complex.Acoording to calculated results thiocyanate and isothiocyanate with more negative thermpdynamic functions are more effective than the others drugs to control some dieses like of cancer. PCM method used for solvent effects in all calclution.