Carbonic anhydrase inhibitors – Part 57: Quantum chemical QSAR of a group of 1,3,4-thiadiazole- and 1,3,4-thiadiazoline disulfonamides with carbonic anhydrase inhibitory properties

Quantum chemical QSAR expressions for 20 1,3,4-thiadiazole disulfonamide and 20 1,3,4-thiadiazoline disulfonamide inhibitors of carbonic anhydrase, for the isozymes CA I, Ca II and CA IV have been developed on the basis of AM1 calculations. As in many previous studies, charges on the atoms of the sulfonamide moiety are of central importance, as is also the electric field in the neighborhood of the primary sulfonamide group. Also as in previous studies, the polarizability of the molecule is implicated in an anisotropic manner. A new feature is correlation with the solvation energy of the molecule, calculated by the COSMO continuum model