Quantum mechanical study on the inhibition mechanism of carbonic anhydrase biocatalyst in the presence of coumarin inhibitors
عنوان مقاله: Quantum mechanical study on the inhibition mechanism of carbonic anhydrase biocatalyst in the presence of coumarin inhibitors
شناسه ملی مقاله: CHEMISB03_042
منتشر شده در سومین کنفرانس بین المللی توسعه فناوری در مهندسی شیمی در سال 1399
شناسه ملی مقاله: CHEMISB03_042
منتشر شده در سومین کنفرانس بین المللی توسعه فناوری در مهندسی شیمی در سال 1399
مشخصات نویسندگان مقاله:
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
خلاصه مقاله:
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
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.
کلمات کلیدی: Carbonic anhydrase, Biocatalyst, Coumarin, DFT calculations
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/1181808/