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首页> 外文期刊>Crystal growth & design >Differential Cocrystallization Behavior of Isomeric Pyridine Carboxamides toward Antitubercular Drug Pyrazinoic Acid
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Differential Cocrystallization Behavior of Isomeric Pyridine Carboxamides toward Antitubercular Drug Pyrazinoic Acid

机译：等规吡啶羧酰胺对抗结核药物吡嗪酸的共结晶行为差异

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摘要

Pyrazinoic acid, the active form of the antitubercular pro-drug Pyrazinamide, is an amphiprotic molecule containing carboxylic acid and pyridine groups and therefore can form both salts and cocrystals with relevant partner molecules. Cocrystallization of pyrazinoic acid with isomeric pyridine carboxamide series resulted in a dimorphic mixed-ionic complex with isonicotinamide and in eutectics with nicotinamide and picolinamide, respectively. It is observed that with alteration of the carboxamide position, steric and electrostatic compatibility issues between molecules of the combination emerge and affect intermolecular interactions and supramolecular growth, thus leading to either cocrystal or eutectic for different pyrazinoic acid-pyridine carboxamide combinations. Intermolecular interaction energy calculations have been performed to understand the role of underlying energetics on the formation of cocrystal/eutectic in different combinations. On the other hand, two molecular salts with piperazine and cytosine and a gallic acid cocrystal of the drug were obtained, and their X-ray crystal structures were also determined in this work.
机译：吡嗪酸是抗结核前药吡嗪酰胺的活性形式，是一种含有羧酸和吡啶基团的两性分子，因此可以与相关配偶体分子形成盐和共晶体。吡嗪酸与同级吡啶羧酰胺系列共结晶，分别与异烟酰胺和烟酰胺和吡啶甲酸酰胺共晶，形成双晶混合离子络合物。观察到，随着羧酰胺位置的改变，组合分子之间出现空间和静电相容性问题，并影响分子间相互作用和超分子生长，因此导致不同的吡嗪酸-吡啶羧酰胺组合为共晶或共晶。已经进行了分子间相互作用能计算以了解潜在的能量学在不同组合中对共晶/共晶形成的作用。另一方面，获得了与哌嗪和胞嘧啶的两种分子盐以及该药物的没食子酸共晶体，并且在这项工作中还确定了它们的X射线晶体结构。

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