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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Investigating the molecular and aggregated states of a drug molecule rutaecarpine using spectroscopy, microscopy, crystallography and computational studies
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Investigating the molecular and aggregated states of a drug molecule rutaecarpine using spectroscopy, microscopy, crystallography and computational studies

机译：使用光谱学，显微镜，晶体学和计算研究研究药物分子芸苔芸香碱的分子和聚集态

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摘要

The photophysical properties of a potential drug molecule rutaecarpine have been investigated in molecular as well as aggregated states. All systems have been characterized by various spectroscopic, microscopic and dynamic light scattering (DLS) techniques. The investigation has been carried out by keeping the fact in mind that hydrophobic organic molecules have a strong tendency to form aggregates in aqueous solution. A blue shift in the absorption spectrum of rutaecarpine has been observed for aggregates (compared to molecular solution) indicating the formation of H-type aggregates. The intermolecular interactions responsible for such aggregation have been further investigated through crystallographic and computational studies. It has been observed that pi-pi stacking interactions among the monomer units play an important role in the formation of H-type aggregates. Quantum mechanical calculations also substantiate the blue shift in the absorption that has been observed for aggregates. In the present case, enhanced emission for aggregates as compared to the molecular solution of rutaecarpine has also been observed. The observed enhanced emission upon aggregation is attributed to the decrease of the non-radiative rate constant (k(nr)) upon aggregation. The effect of a surface active ionic liquid (SAIL), 1-dodecyl-3-methylimidazolium bromide ([C(12)mim]Br), on the aggregation of rutaecarpine has been investigated. Interestingly, in addition to the decrease in the particle size, a change in the morphology of the aggregates has also been observed with gradual addition of [C(12)mim]Br to the colloidal solution of rutaecarpine. The present study demonstrates that a SAIL can effectively be used as a medium for dissociation of colloidal aggregates and encapsulation of molecular species, which in turn would be helpful in influencing the drug activity.
机译：已经在分子状态和聚集状态下研究了潜在的药物分子芸香芸香碱的光物理性质。所有系统的特征均在于各种光谱，显微和动态光散射（DLS）技术。考虑到疏水性有机分子具有在水溶液中形成聚集体的强烈趋势，因此进行了研究。对于聚集体（与分子溶液相比），已观察到芸香果碱的吸收光谱发生蓝移，表明形成了H型聚集体。通过晶体学和计算研究进一步研究了引起这种聚集的分子间相互作用。已经观察到，单体单元之间的pi-pi堆积相互作用在H型聚集体的形成中起重要作用。量子力学计算也证实了聚集体吸收的蓝移。在当前情况下，还观察到与rutaecarpine分子溶液相比，聚集体的发射增强。聚集时观察到的增强发射归因于聚集时非辐射速率常数（k（nr））的降低。已经研究了表面活性离子液体（SAIL）1-十二烷基-3-甲基咪唑鎓溴化物（[C（12）mim] Br）对芸香芸香碱聚集的影响。有趣的是，除了减小粒径外，还通过在芸香果碱的胶体溶液中逐渐添加[C（12）mim] Br观察到了聚集体的形态变化。本研究表明，SAIL可以有效地用作胶体聚集体的解离和分子种类的封装的介质，这反过来将有助于影响药物活性。

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