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首页> 外文期刊>Crystal growth & design >Salt/Cocrystal of Anti-Fibrinolytic Hemostatic Drug Tranexamic acid: Structural, DFT, and Stability Study of Salt/Cocrystal with GRAS Molecules
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Salt/Cocrystal of Anti-Fibrinolytic Hemostatic Drug Tranexamic acid: Structural, DFT, and Stability Study of Salt/Cocrystal with GRAS Molecules

机译：抗纤维蛋白溶解性止血药物盐/共晶酸的盐：盐/共晶与GRAS分子的结构，DFT和稳定性研究

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摘要

Tranexamic acid (TXA) is an important and essential medicine needed in a health system and is approved by the US FDA for the treatment of excessive blood loss from trauma, postpartum bleeding, surgery, tooth removal, nosebleeds and heavy menstruation. One of the notable disadvantages of the TXA drug is that has low absorption (similar to 35-40%) in the gastrointestinal tract, possibly due to its amphoteric nature. In the present work, nine molecular salts and two cocrystals of the TXA molecule have been synthesized by a simple water-mediated solvent evaporation method. The coformers/counterions used were salicylic acid (SAL), 3-hydroxybenzoic acid (3HBA), 2,4-dihydroxybenzoic acid (2,4HBA), 2,5-dihydroxybenzoic acid (2,5HBA), 2,6-dihydroxybenzoic acid (2,6HBA), gallic acid (GAA), oxalic acid (TXA), tartaric acid (TTA), fumaric acid (FUM), succinic acid (SUA), and crotonic acid (CRA). The synthesized salts/cocrystals were characterized by various spectroscopic, thermal, and XRD techniques. The crystal structures of all of the molecular adducts were determined by SC-XRD techniques. In the synthesized salts, charge-assisted acid center dot center dot center dot amine heterosynthons and O-H center dot center dot center dot O hydrogen bonds between the acid group of TXA and the coformer are favored, and the salts TXA-FUM and TXA-SUA were found to be isostructural on the basis of the isostructural parameters pi and epsilon. In the cocrystal, molecules interacted through the acid group of the coformer with the carboxyl group of the TXA molecule. Further, these salts/cocrystals were found to be stable for a period of 6 months under ambient conditions (similar to 25-30 degrees C, similar to 60-65% RH). Furthermore, density functional theory (DFT) calculations were carried out to better understand the geometric structure of the molecules presented in our study. The interaction energies of the molecular salts and cocrystals were calculated, and they supported the reported stru
机译：促甲酸（TXA）是卫生系统所需的重要和必要的药物，由美国FDA批准用于治疗来自创伤，产后出血，手术，牙齿去除，流鼻血和大量月经的过度失血。 TXA药物的一个显着缺点是胃肠道中的胃肠道较低（类似于35-40％），可能是由于其两性性质。在本作的工作中，通过简单的水介导的溶剂蒸发方法合成了九个分子盐和TXA分子的两个缩合物。所使用的共焦醇/抗分离是水杨酸（SAL），3-羟基苯甲酸（3HBA），2,4-二羟基苯甲酸（2,4HBA），2,5-二羟基苯甲酸（2,5HBA），2,6-二羟基苯甲酸（2,6HBA），无碱酸（GaA），草酸（TTA），酒石酸（TTA），富马酸（FUM），琥珀酸（SUA）和Croton酸（CRA）。合成的盐/钴基通过各种光谱，热和XRD技术表征。通过SC-XRD技术确定所有分子加合物的晶体结构。在合成盐中，电荷辅助酸中心点中心点中心点胺异质型和OH中心点中心点中心点O氢键在TXA和COFORMER之间的酸基和COFORMER之间有利，盐TXA-FUM和TXA-SUA之间的氢键发现是基于Isostrontuctory参数PI和epsilon的表观。在Cocrystal中，分子通过CoFormer的酸基与TXA分子的羧基相互作用。此外，在环境条件下发现这些盐/环晶稳定为6个月（类似于25-30℃，类似于60-65％RH）。此外，进行密度泛函理论（DFT）计算以更好地理解我们研究中呈现的分子的几何结构。计算分子盐和钴的相互作用能量，并支持报告的stru

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  • 来源
    《Crystal growth & design》 |2019年第1期|共15页
  • 作者

    Nechipadappu Sunil Kumar; Reddy Indukuru Ramesh; Tarafder Kartick; Triyedi Darshak R.;

  • 作者单位

    Natl Inst Technol Karnataka NITK Surathkal Dept Chem Supramol Chem Lab Srinivasnagar 575025 Karnataka India;

    Natl Inst Technol Karnataka NITK Surathkal Dept Phys Srinivasnagar 575025 Karnataka India;

    Natl Inst Technol Karnataka NITK Surathkal Dept Phys Srinivasnagar 575025 Karnataka India;

    Natl Inst Technol Karnataka NITK Surathkal Dept Chem Supramol Chem Lab Srinivasnagar 575025 Karnataka India;

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  • 正文语种 eng
  • 中图分类 晶体学;
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