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Mitigating Punch Sticking Propensity of Celecoxib by Cocrystallization: An Integrated Computational and Experimental Approach
Crystal Growth & Design ( IF 3.8 ) Pub Date : 2020-06-10 , DOI: 10.1021/acs.cgd.0c00492
Chenguang Wang 1 , Shubhajit Paul 1 , David J. Sun 1 , Sten O. Nilsson Lill 2 , Changquan Calvin Sun 1
Affiliation  

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.

中文翻译:

共结晶缓解塞来昔布的打孔倾向:一种综合的计算和实验方法

基于预测晶体机械性能的计算方法,鉴定了塞来昔布的1-脯氨酸共晶体,以便显着降低塞来昔布的冲头粘附倾向。该共晶体的冲头粘附倾向降低归因于通过使滑动面失活而降低了可塑性,并且使压缩过程中高负电性官能团向冲头的暴露最小化。这种省力而可靠的方法,是对冲头粘连进行综合计算和实验研究的方法,在适于开发片剂的晶型药物的晶体工程中具有广阔的前景。
更新日期:2020-07-01
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