Carbonic anhydrase inhibitors: A quantum mechanical study of interaction between some antiepileptic drugs with active center of carbonic anhydrase enzyme

► The interaction between the CA active site enzyme and six inhibitors is studied. ► Thermodynamic functions for all CA-inhibitor complexes have been determined. ► All the inhibitors are tetrahedrally coordinated to the zinc ion of the enzyme. ► The results show that the sulfonamide moiety to be potent inhibition of the CA.