Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation

Sibananda G.  Dash; Tejender S.  Thakur

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Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation

机译：二芳基，ZaltOroprofen的二芳基 - 丙酸酯类别的多组分固体形式的计算筛选及其实验验证

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A rational coformer screening methodology was adopted to identify new multicomponent solid preformulations of the 2-aryl propionate class of nonsteroidal anti-inflammatory drugs. The coformer screening was performed using a modified molecular electrostatic potential based site–pair interaction energy computations used in conjunction with the free energy of cocrystal formation calculations to attain better predictability. The computational results were validated against the available experimental data and used for optimizing the cocrystal screening methodology for the drug zaltoprofen. A new polymorph and three new cocrystal forms of zaltoprofen were reported in the study, which exhibits up to four times enhancement in the drug solubility than that of the marketed form. We also report one new salt and two new cocrystals of (+)-ibuprofen, a drug from the same 2-aryl propionate family. In hindsight, we propose incorporating secondary heteromeric interactions formed by homo/heterodimer in the calculations of site–pair interaction energy differences for improving the predictability of the molecular electrostatic potential (MESP) based screening.

机译：采用合理的共形物筛选方法鉴定2-芳基丙酸类非甾体抗炎药的新的多组分固体预构体。利用改进的基于分子静电势的位置-对相互作用能计算以及共晶形成的自由能计算来进行共晶筛选，以获得更好的可预测性。计算结果根据可用的实验数据进行了验证，并用于优化药物zaltoprofen的共晶筛选方法。该研究报告了一种新的多晶型和三种新的共晶型扎托洛芬，其药物溶解度比市售形式提高了四倍。我们还报告了（+）-布洛芬的一种新盐和两种新共晶体，布洛芬是一种来自同一2-芳基丙酸盐家族的药物。事后看来，我们建议在计算位置-对相互作用能差时加入由同/异二聚体形成的二次异聚体相互作用，以提高基于分子静电势（MESP）的筛选的可预测性。

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《Crystal growth & design》 |2021年第1期|共13页
作者
Sibananda G. Dash; Tejender S. Thakur;
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Molecular and Structural Biology Division CSIR-Central Drug Research Institute;

Molecular and Structural Biology Division CSIR-Central Drug Research Institute;

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原文格式 PDF
正文语种 eng
中图分类晶体学;
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Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation

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