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首页> 外文期刊>Crystal growth & design >Crystal Engineering of Naturally Occurring Seselin To Obtain Cocrystal with Enhanced Anti-Leishmanial Activity, Hirshfeld Surface Analysis, and Computational Insight
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Crystal Engineering of Naturally Occurring Seselin To Obtain Cocrystal with Enhanced Anti-Leishmanial Activity, Hirshfeld Surface Analysis, and Computational Insight

机译：天然存在的鞘蛋白的水晶工程，以获得增强的抗LeishManial活动，HIRSHFELD表面分析和计算洞察力的COCrystal

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摘要

Seselin (8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one) is a naturally occurring pyrano coumarin, isolated from Seseli diffusum (Roxb. ex Sm., Sant. & Wagh.). We have synthesized the cocrystal of seselin with thiourea by using liquid-assisted grinding and solution methods (via refluxing). The purity and homogeneity of the seselin/thiourea (1:1) cocrystal were confirmed by analysis based on the single-crystal X-ray diffraction technique. A deep insight into the geometry of the cocrystal demonstrated that 1:1 cocrystal stoichiometry is sustained by N-H center dot center dot center dot O hydrogen bonding between amine (-NH2) groups of thiourea and the carbonyl group of seselin. The synthesized cocrystal exhibited good anti-leishmanial activity in vitro (IC50 = 13.2 +/- 1.2 mu g/mL) in comparison to seselin (IC50 = 29.4 +/- 1.0 mu g/mL) and thiourea (IC50 = 86.06 +/- 0.6 mu g/mL), against the tested standards, pentamidine (IC50 = 5.09 +/- 0.09 mu g/mL) and amphotericin B (IC50 = 0.29 +/- 0.05 mu g/mL). Geometrical values of the computationally optimized structure were calculated by density functional theory at B3LYP/6-31(d,p) to obtain the highest occupied molecular orbitals and lowest unoccupied molecular orbitals of the cocrystal, and were found to be consistent with X-ray diffraction data. Hence, this study further highlights the significance of cocrystallization toward improving the efficacy of medicinal and industrial materials. Furthermore, the consistency of computational results with crystallographic values ensured the computational modeling of cocrystals is equally important to predict the stable geometries and next-generation applications of cocrystals.
机译：Seselin（8,8-二甲基-2H，8H-苯并[1,2-B：3,4-B']二吡喃-2-一）是一种天然存在的吡喃香豆素，来自Seseli扩散（ROXB。EX SM。 ，Sant。＆Wagh。）。通过使用液体辅助研磨和溶液方法（通过回流），我们用硫脲合成了Seselin的Cocrystal。通过基于单晶X射线衍射技术的分析证实了Seselin / Thiourea（1：1）CoCrystal的纯度和均匀性。深入了解COCRYSTAL的几何形状，证明了1：1个COCRYSTAL化学计量由硫脲（-NH2）硫脲胺（-NH2）组之间的N-H中心点中心点中心点O氢键合。合成的COCrystal与SeseLin（IC50 = 29.4 +/-1.0μmg/ ml）和硫脲（IC50 = 86.06 +/-相比0.6μg/ ml），抵抗测试标准，庚脒（IC50 = 5.09 +/-0.09μg/ ml）和两性蛋白B（IC50 = 0.29 +/-0.05μg/ ml）。通过B3LYP / 6-31（D，P）的密度官能理论计算计算优化结构的几何值，以获得最高占用的分子轨道和最低的COCrystal的未占用分子轨道，并且发现与X射线一致衍射数据。因此，本研究进一步突出了共聚酯化对提高药物和工业材料的功效的重要性。此外，使用晶体值的计算结果的一致性确保了Cocrystals的计算建模同样重要的是预测稳定的几何形状和COCrystals的下一代应用。

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  • 来源
    《Crystal growth & design》 |2018年第8期|共9页
  • 作者

    Hussain Ejaz; Kumar Rajesh; Choudhary M. Iqbal; Yousuf Sammer;

  • 作者单位

    Univ Karachi Int Ctr Chem &

    Biol Sci HEJ Res Inst Chem Karachi 75270 Pakistan;

    Univ Karachi Int Ctr Chem &

    Biol Sci HEJ Res Inst Chem Karachi 75270 Pakistan;

    Univ Karachi Int Ctr Chem &

    Biol Sci HEJ Res Inst Chem Karachi 75270 Pakistan;

    Univ Karachi Int Ctr Chem &

    Biol Sci HEJ Res Inst Chem Karachi 75270 Pakistan;

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  • 正文语种 eng
  • 中图分类 晶体学;
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