چکیده مقاله
Density functional theory DFT using B3LYP and 6 31١G basis set have been employed to calculate thedetails of electronic structure and electronic energy of carbonic anhydrase enzyme active center CA as abiocatalyst, some inhibitors of this enzyme and complex between these inhibitors and active center of carbonicanhydrase The calculated results indicate that deprotonated inhibitors are coordinated to the Zn2 ion at thecenter of biocatalyst active site and all the complexes have tetrahedral geometry In all calculations solventeffects have been considered in protein medium using PCM method
کلیدواژهها
نویسندگان
Mina Ghiasi
Department of Chemistry, Faculty of Physics & Chemistry, Alzahra University, Tehran, Iran
Khadijeh Salman Mahini
Department of Chemistry, Faculty of Physics & Chemistry, Alzahra University, Tehran, Iran
شیوه ارجاع
Ghiasi, Mina and Salman Mahini, Khadijeh,1399,Theoretical study on the catalytic activity of carbonic anhydrase biocatalyst in the presence of new sulfonamide inhibitors,Third International Conference on Technology Development in Chemical Engineering,Tehran
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مجموعه مقالات چهارمین کنفرانس بین المللی توسعه فناوری در مهندسی شیمی31 شهریور 1400 · تهران