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Thermodynamic study on the mechanism of carbonic anhydrase XII inhibition with glycosyl coumarin as non-zinc mediated inhibitors: A quantum mechanical investigation
In the present study, experimentally observed inhibition mechanism of zinc enzyme carbonic anhydrase XII (CA XII) by new class of suicide inhibitors, glycosyl coumarin, has been modeled using of density functional theory (DFT) to investigte the geometrical parameters and thermocemical aspects of this mechanism in the solution phase. In the first step of this research the most stable conformer of four 7-substituted sugar coumarin including galactose, mannose, ribose and glucose derivatives asdoi:10.5281/zenodo.3336437 fatcat:syqqw7r4gvcovpkschppgsmglu