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This study presents Quantitative Structure Activity Relationships (QSAR) study on a pool of 18 bio-active sulfonamide compounds which includes five acetazolamide derivatives, eight sulfanilamide derivatives and five clinically used sulfonamides molecules as drugs namely acetazolamide, methazolamide, dichlorophenamide, ethoxolamide and dorzolamide. For all(More)
  • Erol Eroglu
  • 2008
In the present study, quantitative structure-activity-relationship (QSAR) study on a group of sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried out using Codessa Pro methodology and software. Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of carbonic anhydrase CA-II isozyme were established(More)
The tetradentate ligand 6,6-diacetyl-2,2-bipyridine dioxime (L) was obtained in high yield by the condensation reaction of 6,6-diacetyl-2,2-bipyridine with hydroxyl amine in alkaline solution. Density functional calculations and 3D modeling of the structure at the B3LYP/6-31G(d) level of theory for L revealed that the energy difference between the global(More)
Several quantum-mechanics-based descriptors were derived for a diverse set of 48 organic compounds using AM1, PM3, HF/6-31+G, and DFT-B3LYP/6-31+G (d) level of the theory. LC 50 values of acute toxicity of the compounds were correlated to the fathead minnow and predicted using calculated descriptors by employing Comprehensive Descriptors for Structural and(More)
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