| Abstract
| - Molecular modeling studies performed on the two cyclooxygenase isozymes (COXs) suggestthat active site hydration is crucial for understanding inhibitor selectivity. In this work, modelshave been constructed considering some implicit water molecules, placed in the positionsuggested by GRID, that participate in the dynamic hydrogen-bonding network at the polaractive site entrance together with protein residues 355, 524, 120, and 513. The selectivityobserved for ketoprofen (1) and the structural analogues 2 and 3 may be rationalized in termsof such implicit hydration.
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