The inhibitory effects of phthalocyaninederivatives as new inhibitors of hCAII enzyme

In thisstudy, the mechanism of inhibitory performance of silicon(IV)photolocyanineas an inhibitor with carbonic anhydrasII enzyme activesitehas been investigated.The most stable contraormer of this inhibitor ZT-SIQ has been chosen for calculations. All calculations have been done B3LYP level, using 6-31G* basis set.Also thermodynamic functions such as deprotonation enthalpy of inhibitors(ΔH 0 ), standard enthalpies of complexation , standard entropy of complexation (ΔS com0 ) and standard Gibbs free energy of complexation(ΔG com0 ) for CA–inhibitor complex are evaluated.In all calculations solvent effects have been considered in water using PCM method. Thus, silicon(IV) photolocyanine derivatives show a new class of carbonic anhydrase inhibitors that might find applications for targeting physiologically relevant isoforms of different forms of CA]1-3[.