QM study of interaction between phthalocyanine silicone inhibitor and human α-carbonic anhydras enzyme

In the present study the electronic geometry of a novel silicon(IV) phthalocyanine bearing [(2E)-3-[4-(dimethylamino)phenyl]-1-(4-phenoxy)prop-2-en-1-one] group as a novel inhibitors of carbonic anhydrase enzyme was investigated theoretically. In continue the complexation between carbonic anhydrase enzyme center (CA) and silicon phthalocyanines inhibitor has been studied, based on, B3LYP level, using 6-31G* basis set. Predicted results indicate an exothermic interaction between this inhibitor and CA active center.

Keywords:

Carbonic anhydrase , Silicon(IV) phthalocyanine , Inhibitor , QM study