An l-proline cocrystal of celecoxib was identified based on a computational approach for predicting crystal mechanical properties in order to significantly reduce the punch sticking propensity of celecoxib. The reduced punch sticking propensity of this cocrystal was attributed to both reduced plasticity through deactivating slip planes and minimizing exposure of high electronegative functional groups to the punch tip during compression. This material-sparing and reliable approach of integrated computational and experimental investigation of punch sticking holds promise in crystal engineering of drugs for crystal forms suitable for developing tablet formulations.
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