Scott, Andrew D.; Phillips, Chris; Alex, Alexander; Flocco, Maria; Bent, Andrew; Randall, Amy; O’Brien, Ronan; Damian, Luminita; Jones, Lyn H. published the artcile< Thermodynamic Optimisation in Drug Discovery: A Case Study using Carbonic Anhydrase Inhibitors>, Name: 3-Fluorobenzenesulfonamide, the main research area is benzene sulfonamide preparation carbonic anhydrase crystal structure thermodn binding.
The only method that directly measures the thermodn. of a binding event in solution is isothermal titration calorimetry (ITC). We chose human carbonic anhydrase (hCA II) as a favorable system for this investigation as there is already a wealth of both 3D structures and calorimetric data available, which has established this protein as the leading model system. The binding of BSA to hCA II is driven mainly through four H bonds from the sulfonamide, two H bonds to the Zn co-factor (which is itself coordinated by three histidine residues: His94, His96 and His119) and two H bonds to Thr199. ITC anal. was performed on seventeen benzenesulfonamide derivatives (1-17) and three benzylamide para-substituted benzene sulfonamides (18-20) by titration into hCA II. In the case described, ITC measurements, along with X-ray structural studies, indicated that one compound (2-F, 2) was binding to its target by specific (polar) interactions, as opposed to hydrophobicity (e.g. 3-F), and this ultimately led to a higher affinity lead-like compound that retained the enthalpic advantage of the smaller core compound It should be noted that in this case, the compounds chosen were small, fragment-like (< 250 Da) compounds with relatively high affinity for the target, limited flexibility, and a low number of possible interactions (i.e., typical compounds found in fragment libraries), and are therefore related to the concept of ""ligand efficient"" compounds These compounds are ideal for this type of anal. and the utilization of this approach for larger, lower affinity compounds, where the degree of complexity in the thermodn. is substantially greater, requires further investigation. ChemMedChem published new progress about Carbonic anhydrase inhibitors. 1524-40-9 belongs to class amides-buliding-blocks, and the molecular formula is C6H6FNO2S, Name: 3-Fluorobenzenesulfonamide.
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