چکیده مقاله
In the present study the inhibition mechanism of zinc enzyme carbonic anhydrase XII CAXII by new class of suicide inhibitorsm coumarin derivatives, has been modeled using ofdensity functional theory DFT to study the geometrical parameters and thermocemicalaspects of this mechanism in the solution phase The results of our calculations indicatethat studied inhibitors do not directly interact with the metal ion from the CA active center In addition the good agreements between our calculated results with experimental dataindicate a reliable agreement of method of calculations
کلیدواژهها
نویسندگان
Mina Ghiasi
Department of Chemistry, Faculty of Physics & Chemistry, Alzahra University, Tehran, Iran
Nazanin Ghanbari
Department of Chemistry, Faculty of Physics & Chemistry, Alzahra University, Tehran, Iran
شیوه ارجاع
Ghiasi, Mina and Ghanbari, Nazanin,1399,Quantum mechanical study on the inhibition mechanism of carbonic anhydrase biocatalyst in the presence of coumarin inhibitors,Third International Conference on Technology Development in Chemical Engineering,Tehran
ارائهشده در
مجموعه مقالات سومین کنفرانس بین المللی توسعه فناوری در مهندسی شیمی24 اسفند 1399 · تهران