Document Report Card

ID: ALA1124467

Journal: J Med Chem

Title: The binding of benzenesulfonamides to carbonic anhydrase enzyme. A molecular mechanics study and quantitative structure-activity relationships.

Authors: Menziani MC, De Benedetti PG, Gago F, Richards WG.

Abstract: Molecular mechanics methods have been applied to study the interaction between a series of 20 deprotonated benzenesulfonamides and the enzyme carbonic anhydrase. The different contributions to the binding energy have been evaluated and correlated with experimental inhibition data and molecular orbital indices of the sulfonamides in their bound conformation. The results suggest that the discrimination shown by the enzyme toward these inhibitors is dominated by the short-range van der Waals forces.

CiteXplore: 2709382

DOI: 10.1021/jm00125a005