Erol Eroğlu

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  • Erol Eroglu
  • International journal of molecular sciences
  • 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)
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. LC50 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)
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)
In this study, DFT/B3LYP level of theory with the 6-31G (d) basis set, was used to calculate a set of molecular descriptors of 30 sulfonamide compounds with carbonic anhydrase inhibitory activity. Quantitative structure-activity relationship (QSAR) models of the biological activity (K(i)) of 30 inhibitors of carbonic anhydrase (CA-II) were established using(More)
In this study, we present an application of EVA descriptors for a QSAR model of inhibition of carbonic anhydrase isozyme CA II by an heterogeneous set of 66 sulfonamide compounds. For each of the compounds, geometry optimization and frequency calculations have been performed using the DFT/B3LYP level of the theory in conjugated with the 6-31G* basis set.(More)
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