Carotti, Angelo published the artcileInhibition of carbonic anhydrase by substituted benzenesulfonamides. A reinvestigation by QSAR and molecular graphics analysis, Computed Properties of 35203-88-4, the main research area is carbonic anhydrase inhibitor benzenesulfonamide QSAR.
The inhibition of bovine carbonic anhydrase B by an appropriately designed set of m- and p-substituted benzenesulfonamides (I, R = H, halo, alkoxy, aryl, etc.) was studied. From the results the following quant. structure-activity relationship was derived: log 1/Ki = 0.95σ + 0.54π – 0.35B5,3 + 6.29. In this equation Ki is the inhibition constant, σ is the Hammett constant, π is the hydrophobic parameter and B5,3 is the sterimol steric parameter for the m-substituents. Using this equation, a new congener was designed and synthesized and the Ki for a new congener intended to maximize the inhibitory potency (1/Ki) was predicted. The interactions involved in the enzyme-inhibitors binding as suggested by the correlation equation, have been tentatively interpreted using computer built 3-D mol. models based on the published X-ray crystallog. coordinates of the free and inhibitor-bound carbonic anhydrase. The results from our analyses have been compared with those obtained in some previous QSAR analyses.
Quantitative Structure-Activity Relationships published new progress about Arenesulfonamides Role: USES (Uses). 35203-88-4 belongs to class amides-buliding-blocks, name is 3-Acetylbenzenesulfonamide, and the molecular formula is C8H9NO3S, Computed Properties of 35203-88-4.
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