TY - JOUR
T1 - Mitigating Punch Sticking Propensity of Celecoxib by Cocrystallization
T2 - An Integrated Computational and Experimental Approach
AU - Wang, Chenguang
AU - Paul, Shubhajit
AU - Sun, David J.
AU - Nilsson Lill, Sten O.
AU - Sun, Changquan Calvin
N1 - Publisher Copyright:
© 2020 American Chemical Society.
PY - 2020/7/1
Y1 - 2020/7/1
N2 - 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.
AB - 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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U2 - 10.1021/acs.cgd.0c00492
DO - 10.1021/acs.cgd.0c00492
M3 - Article
AN - SCOPUS:85087944054
SN - 1528-7483
VL - 20
SP - 4217
EP - 4223
JO - Crystal Growth and Design
JF - Crystal Growth and Design
IS - 7
ER -