Activation of CA enzyme by 1-(2-aminoethyl) piperazine: A quantum mechanical approach

Activation process of human carbonic anhydrase (hCA) isoform II, with1-(2-aminoethyl) piperazine has been studied by using quantum mechanical calculations. DFT calculations have been employed to calculate the electronic energy and structure of active and inactive forms of carbonic anhydrase enzyme active center, isoform II (CA). In addition, thermodynamic functions for the total reaction are evaluated. The calculated results indicate that 1-(2-aminoethyl) piperazine is a potent activator with three different sites, which one of them is the best one for interaction with hCA(II). In our calculations, solvent effects have been calculated in water using PCM method.

Keywords:

Carbonic anhydrase , Activator , Thermodynamic functions , QM calculation