QM study on the mechanism of Carbonic anhydrase II inhibition with non-zinc mediated inhibitor
کد مقاله : 1163-PHYSCHEM20
معصومه زلفی *1، مینا غیاثی1، منصور زاهدی2
1دانشگاه الزهرا
2دانشگاه شهید بهشتی
چکیده مقاله:
In the present study , experimentally observed inhibition mechanism of zinc enzyme carbonic anhydrase II (CAII) by new class of suicide inhibitors, has been modeled using of density functional theory (DFT) to investigate the geometrical parameters and thermochemical aspects of this mechanism. It should be mentioned that this distinctive feature of the CA active site architecture and details of CA–inhibitor complex structure is little understood at present. Many of the CA isozymes involved in these processes are important therapeutic targets with the potential to be inhibited to treat a range of disorders. The results of our calculations indicate that studied inhibitor do not directly interact with the metal ion from the CA active center.
کلیدواژه ها:
Carbonic anhydrase; Nano scale inhibitor; Inhibition mechanism; QM calculation
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است