QM study on the mechanism of Carbonic anhydrase II inhibition with non-zinc mediated inhibitor

In the present study , experimentally observed inhibition mechanism of zincenzyme carbonic anhydrase II (CAII) by new class of suicide inhibitors, has been modeledusing of density functional theory (DFT) to investigate the geometrical parameters andthermochemical aspects of this mechanism. It should be mentioned that this distinctivefeature of the CA active site architecture and details of CA–inhibitor complex structure islittle understood at present. Many of the CA isozymes involved in these processes areimportant therapeutic targets with the potential to be inhibited to treat a range of disorders.The results of our calculations indicate that studied inhibitor do not directly interact with themetal ion from the CA active center.

کلیدواژه ها:

Carbonic anhydrase ، Nano scale inhibitor ، Inhibition mechanism ، QM calculation