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首页> 外文期刊>RSC Advances >Identifying the preferred interaction mode of naringin with gold nanoparticles through experimental, DFT and TDDFT techniques: insights into their sensing and biological applications
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Identifying the preferred interaction mode of naringin with gold nanoparticles through experimental, DFT and TDDFT techniques: insights into their sensing and biological applications

机译：通过实验，DFT和TDDFT技术鉴定金纳米粒子与金纳米粒子的优选相互作用模式：洞察其传感和生物应用

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In this work, the binding behaviour of naringin – a flavonoid with AuNPs is explained by combining experimental and theoretical approaches. We have systematically analysed the effect of temperature and concentration of naringin and gold (Au) in the formation of naringin stabilized Au nanoparticles (N-AuNPs). The interaction of naringin with gold nanoparticles (AuNPs) is investigated by various techniques such as UV-visible spectroscopy, TEM, FT-IR, XRD and gel electrophoresis. These studies indicate that naringin acts as a reducing and stabilizing agent. Further, we have modelled the two side chains of naringin with the functional groups [C _(10) H _(7) O _(2) ] and [C _(6) H _(5) O] ~(?) , and identified the lowest energy configurations of these groups with AuNPs with the help of density functional theory (DFT). The [C _(10) H _(7) O _(2) ]–Au _(13) has higher binding energy than [C _(6) H _(5) O] ~(?) –Au _(13) and it is attributed to delocalized molecular orbitals in [C _(10) H _(7) O _(2) ], hence higher charge transfer to the Au _(13) cluster. On the basis of the resulting structures, we examine the optical properties using time-dependent density functional theory (TDDFT). We observe significant changes in the optical spectra of the representative structures of side chains with the AuNPs. The peak in the spectra of the Vis region of [C _(10) H _(7) O _(2) ]–Au _(13) undergoes a shift towards lower wavelength in comparison to [C _(6) H _(5) O] ~(?) –Au _(13) . Natural transition orbitals (NTOs) of hole and particle states of the [C _(10) H _(7) O _(2) ]–Au _(13) conjugate system are localized on [C _(10) H _(7) O _(2) ] and Au _(13) , respectively, whereas for the [C _(6) H _(5) O] ~(?) –Au _(13) both hole and particle states are localized on the Au _(13) cluster. These N-AuNPs show their applicability as a sensor for detecting aluminium ions (Al ~(3+) ) in aqueous solution. These NPs are also found to be biocompatible with normal red blood cells and MDAMB-231 breast carcinoma cell lines, as evaluated from hemolysis and cytotoxicity assays. Thus, naringin offers non-toxic and bio friendly N-AuNPs, which are considered to be the best vehicle for drug release and other possible biomedical and sensing applications.
机译：在这项工作中，通过组合实验和理论方法来解释鼻腔的结合行为 - 具有肛门族异素的黄酮类化合物。我们系统地分析了Naringin和Gold（Au）的温度和浓度在形成Naringin稳定的Au纳米颗粒（N-AUNP）中的影响。采用UV可见光谱，TEM，FT-IR，XRD和凝胶电泳等各种技术研究了Naringin与金纳米颗粒（AUNP）的相互作用。这些研究表明，柚皮素充当还原和稳定剂。此外，我们已经用官能团（10）H _（7）O _（2）]和[C _（6）H _（5）O]〜（？） ，并在密度泛函理论（DFT）的帮助下，用AUNP确定这些群体的最低能量配置。 [C _（10）H _（7）O _（2）] -au _（13）的绑定能量高于[C _（6）H _（5）O]〜（？）-AU _（ 13）它归因于[C_（10）H _（7）O o _（2）]中的分层分子轨道，因此较高的电荷转移到Au _（13）簇。在所产生的结构的基础上，我们使用时间依赖的密度泛函理论（TDDFT）来检查光学性质。我们观察侧链的代表性结构的光谱的显着变化与AUNPS。与[C _（6）H _相比，[C _（10）H _（7）o _（2）] -a o _（2）] -u _（13）的VIS区域的光谱中的峰值经历朝向更低波长的变化。 （5）o]〜（？）-au _（13）。 [C _（10）H _（7）O _（2）] -au _（13）缀合物系统的天然过渡轨道（NTOS）和粒子状态_（13）缀合系统在[C _（10）H _（ 7）o _（2）]和Au _（13），而[C _（6）H _（5）O]〜（？）-au _（13）孔和粒子状态都是本地化的在AU _（13）集群上。这些N-AUNPS将其适用于用于检测水溶液中铝离子（Al〜（3+））的传感器的适用性。这些NPS也被发现与正常的红细胞和MDAMB-231乳腺癌细胞系生物相容，如溶血和细胞毒性测定的评估。因此，Naringin提供无毒和生物友好的N-AUNP，被认为是药物释放和其他可能的生物医学和传感应用的最佳载体。

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