The inhibitory effects of phthalocyaninederivatives as new inhibitors of hCAII enzyme
Publish place: 21th Iranian Inorganic Chemistry Conference
Publish Year: 1398
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
IICC21_186
تاریخ نمایه سازی: 5 آذر 1398
Abstract:
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[.
Authors
Mina Ghiasi
Department of management , Alzahra University, Tehran, Iran
Farideh Salari
Department of student,Alzahra University, Tehran, Iran