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Investigation of the hydrogen bonded host‧‧‧guest and guest‧‧‧guest interactions present in complexes of a polyaromatic wheel-and-axle host compound with dioxane, morpholine, piperidine and pyridine 多芳轮轴主化合物与二恶烷、啉、哌啶和吡啶配合物中氢键主-客体和客体-客体相互作用的研究
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-11-21 DOI: 10.1007/s10847-023-01210-4
Benita Barton, Mino R. Caira, Jarryd Vorgers, Eric C. Hosten

1,4-Bis(diphenylhydroxymethyl)benzene (H), a host compound possessing wheel-and-axle geometry, was found to possess host ability for dioxane (DIO), morpholine (MOR) and piperidine (PIP), forming inclusion compounds with each one with 1:2 host:guest ratios. This observation prompted an investigation of the host behaviour in mixtures of these guest compounds but where pyridine (PYR) was also considered (PYR was reported earlier to also form a 1:2 complex with H). In mixtures, H demonstrated significant affinities for, more especially, MOR and PIP, while DIO and PYR were usually disfavoured guest species. Single crystal X-ray diffraction experiments revealed that MOR (a favoured guest species) interacted by means of three hydrogen bonds with both adjacent guest and host molecules, plausibly explaining the host preference for this guest species; each of DIO, PYR and PIP were involved in only one interaction of this type with H. Total energy calculations revealed that the host-guest molecular pairs involving preferred MOR and PIP possessed significantly lower energies than those with disfavoured DIO and PYR. Thermal analyses demonstrated that the complex containing the least favoured guest compound, H‧2(DIO), possessed the lowest thermal stability of the four complexes, but these experiments did not clearly explain the affinity of H for MOR.

1,4-二(二苯基羟基甲基)苯(H)是一种具有轮轴几何结构的寄主化合物,对二氧六环(DIO)、啉(MOR)和哌啶(PIP)具有寄主能力,形成包涵体,每一包涵体的主客体比为1:2。这一观察结果促使了对这些客体化合物混合物中宿主行为的调查,其中也考虑了吡啶(PYR)(早先报道PYR也与H形成1:2的配合物)。在混合物中,H尤其对MOR和PIP表现出显著的亲和力,而DIO和PYR通常是不受欢迎的客体物种。单晶x射线衍射实验表明,MOR(一种受欢迎的客体物质)通过三个氢键与相邻的客体和宿主分子相互作用,合理地解释了宿主对该客体物质的偏好;总能量计算表明,DIO、PYR和PIP均只与h发生一次这种类型的相互作用,而含有MOR和PIP的主客体分子对的能量显著低于含有DIO和PYR的主客体分子对。热分析表明,含最不利客体化合物H·2(DIO)的配合物具有最低的热稳定性,但这些实验并不能清楚地解释H对MOR的亲和力。
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引用次数: 0
Reversible manipulation of organic dye aggregation through acyclic cucurbit[n]uril-based host-guest complexation 通过无环葫芦[n]脲基主-客体络合的可逆操作有机染料聚集
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-11-15 DOI: 10.1007/s10847-023-01209-x
Wen-Chang Peng, Hui Wang, Dan-Wei Zhang, Zhan-Ting Li, Da Ma

We use a highly water-soluble acyclic cucurbit[n]uril ACB-01 that bears eight carboxylate groups. ACB-01 has excellent solubility in water and high affinity to the cyanine dyes pseudoisocyanine (PIC) and pinacyanol (PIN) to afford 1:1 complexes. The complexation has been studied by UV–vis absorption, fluorescence and nuclear magnetic resonance (NMR) spectroscopy, and the binding constants (Ka) are determined to be (1.54 ± 0.15) × 106 M−1 and (6.09 ± 0.82) × 105 M−1, respectively. This complexation leads to the inhibition of the J-aggregation of PIC and H-aggregation of PIN. However, competitive guests methyl viologen and 1-adamantanamine hydrochloride can recover their respective J- and H-aggregation due to more stable complexation occurs between them and ACB-01. Thus, we have established a new method of reversibly controlling dye aggregation by regulating the concentration of ACB-01 and competitive guests.

Graphical abstract

我们使用了一种高度水溶性的无环葫芦[n]uril ACB-01,它含有8个羧酸基。ACB-01在水中具有良好的溶解度,对菁染料假异氰酸(PIC)和蒎酸醇(PIN)具有很高的亲和力,可形成1:1的配合物。通过紫外-可见吸收、荧光和核磁共振(NMR)光谱对其络合作用进行了研究,确定了其结合常数Ka分别为(1.54±0.15)× 106 M−1和(6.09±0.82)× 105 M−1。这种络合作用抑制了PIC的j聚集和PIN的h聚集。而竞争客体紫紫甲基和1-金刚烷胺盐酸盐由于与ACB-01发生更稳定的络合作用,可以恢复各自的J-和h -聚集。因此,我们建立了一种通过调节ACB-01和竞争客体的浓度来可逆控制染料聚集的新方法。图形抽象
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引用次数: 0
Complexes of cationic non-symmetric porphyrin with synthetic and natural nucleic acids 阳离子非对称卟啉与合成核酸和天然核酸的配合物
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-11-10 DOI: 10.1007/s10847-023-01207-z
Natalya Sh. Lebedeva, Elena S. Yurina, Sabir S. Guseinov, Sergey A. Syrbu

Porphyrins, owing to their unique physicochemical properties, hold great potential as candidates for the synthesis of new materials and active pharmaceutical drugs. The introduction of functional groups into porphyrin structures enables the creation of novel compounds with finely tuned structural and optical properties, as well as complex-forming abilities. In this study, spectral and thermochemical investigations were conducted to explore the complex formation of 5-[4′-(N-methyl-1″,3″-benzoimidazol-2″-yl)phenyl]-10,15,20-tris-(N-methyl-3′-pyridyl)porphyrin triiodide with synthetic (poly[d(GC)2], poly[d(AT)2]) and natural (ssDNA, ctDNA) nucleic acids. It was observed that the porphyrin forms complexes with poly[d(AT)2] and ssDNA, localized within the major groove of the biopolymer. Additionally, the porphyrin forms multiple intercalation complexes with varying geometries when interacting with poly[d(GC)2] and ctDNA. These findings demonstrate a new potential for enhancing the selective binding of ligands with nucleic acids (NA). Moreover, the study highlights the methodological aspect that establishing the type of formed complexes based on ligands’ electronic absorption spectra, known as “fingerprints,“ may lead to incorrect conclusions.

卟啉由于其独特的物理化学性质,在新材料和活性药物的合成中具有很大的潜力。在卟啉结构中引入官能团可以创造出具有精细调整的结构和光学性质以及复杂形成能力的新化合物。本研究通过光谱和热化学研究探索了5-[4 ' -(n -甲基-1″,3″-苯并咪唑-2″-酰基)苯基]-10,15,20-三-(n -甲基-3 ' -吡啶基)卟啉与合成(聚[d(GC)2],聚[d(AT)2])和天然(ssDNA, ctDNA)核酸的配合物形成。观察到卟啉与聚[d(AT)2]和ssDNA形成配合物,定位在生物聚合物的主槽内。此外,卟啉在与poly[d(GC)2]和ctDNA相互作用时形成具有不同几何形状的多个插层配合物。这些发现表明了增强配体与核酸(NA)选择性结合的新潜力。此外,该研究强调了方法学方面,即基于配体的电子吸收光谱(称为“指纹”)建立形成的复合物的类型可能会导致不正确的结论。
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引用次数: 0
Correction: Synthesis of functional (thia)calix[4]arene derivatives using modular azide-alkyne cycloaddition approach 修正:采用模块化叠氮化物-炔环加成法合成功能化(thia)杯[4]芳烃衍生物
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-11-07 DOI: 10.1007/s10847-023-01202-4
Egor Makarov, Zarina Iskhakova, Vladimir Burilov, Svetlana Solovieva, Igor Antipin
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引用次数: 0
Chemically controlled self-assembly behaviors of dibenzo-24-crown-8 bearing ammonium salt moiety 含二苯并-24-冠-8铵盐基团的化学控制自组装行为
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-11-04 DOI: 10.1007/s10847-023-01208-y
Xia Tian, Jianrong Han, Sheng wei Zhou, Yupeng Wang, Yuting Li, Chengbin Wang, Wei Su, Shouxin Liu

A novel [c2] daisy chain was successfully constructed by the hermaphroditic monomer of dibenzo[24]-crown-8 (DB24C8) derivative bearing secondary ammonium salt (1) from the analysis of the solution-phase behavior of parent monomers and single-crystal X-ray analysis. 1H NMR spectroscopy was employed to show that the crown ether moiety and the secondary ammonium salt unit underwent acid–base and alkali metal cation dependent switches. The complexation behavior of this hermaphroditic monomer in the solution was further demonstrated to exhibit the controlled photophysical behavior as a reversible luminescent switch in the presence of acids or bases. Solid morphology was determined by SEM.

通过对母体单体的固相行为分析和单晶x射线分析,以二苯并[24]-冠-8 (DB24C8)衍生物(1)为载体,成功构建了新的[c2]菊花链。核磁共振氢谱分析表明,冠醚部分和仲铵盐单元发生了酸碱和碱金属阳离子依赖的转换。这种两性单体在溶液中的络合行为进一步证明了在酸或碱存在下作为可逆发光开关表现出受控的光物理行为。用扫描电镜观察固体形貌。
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引用次数: 0
β-Cyclodextrins bearing ethylene glycol chains at their primary side: their preparations and evaluation as solubilizing agents for 17-β-estradiol and nuclear magnetic resonance structural analysis of a 17-β-estradiol inclusion complex 主侧含有乙二醇链的β-环糊精:作为 17-β-estradiol 增溶剂的制备和评估以及 17-β-estradiol 包合物的核磁共振结构分析
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-10-31 DOI: 10.1007/s10847-023-01206-0
Yoshiki Oda, Junki Nakagawa, Kaname Kasturaya, Takashi Yamanoi

In this study, we designed and prepared two new β-cyclodextrins (1 and 2) bearing ethylene glycol chains to develop highly water-soluble cyclodextrins. They had excellent water solubility and could successfully dissolve 17-β-estradiol in water, which was considered a poorly soluble drug model. Additionally, the nuclear magnetic resonance structural analysis of a mixed sample of 17-β-estradiol and 1 in D2O–H2O suggested two different types of inclusion complexes with different 17-β-estradiol molecule orientations inside the cavity of 1.

Graphical abstract

本研究设计并制备了两种新型含乙二醇链的β-环糊精(1和2),以开发高水溶性环糊精。它们具有良好的水溶性,可以成功地将17-β-雌二醇溶解在水中,被认为是一种难溶性药物模型。此外,对17-β-雌二醇和1在d20 - h2o中的混合样品进行核磁共振结构分析,发现在1的空腔内存在两种不同类型的17-β-雌二醇分子取向的包合物。图形抽象
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引用次数: 0
Macroscopic supramolecular self-assembly detection based on HALCON machine vision 基于HALCON机器视觉的宏观超分子自组装检测
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-10-27 DOI: 10.1007/s10847-023-01205-1
Yajun Zhang, Jiadong He, Fengsheng Huang, Yanbo Lu, Cheng Yu, Zhiming Jin

Macroscopic supramolecular self-assembly (MSSA) has emerged as a new area of research in the field of supramolecular chemistry. The construction of macroscopic supramolecular structures using interfacial assembly by modifying functional groups on the surface of macromolecules and exploiting the weak interactions between surface functional groups is gaining more and more attention. With the advancement of gel technology, significant progress has been made in MSSA. However, MSSA still faces challenges such as low detection efficiency and accuracy. In this paper, a MSSA detection technique based on HALCON machine vision is designed. The technique first locates the hydrogel block (HB) by shape-based template matching and then uses machine vision techniques to detect whether the HBs are assembled. Finally, through the self-assembly judgment and detection of 500 groups of HBs, the results show that the technology can efficiently and accurately complete the MSSA detection function, which is of great significance for the development of supramolecular chemistry.

宏观超分子自组装(MSSA)是近年来超分子化学研究的一个新领域。通过修饰大分子表面的官能团,利用表面官能团之间的弱相互作用,利用界面组装来构建宏观超分子结构的研究越来越受到人们的关注。随着凝胶技术的进步,MSSA的研究取得了重大进展。然而,MSSA仍然面临着检测效率和精度不高的挑战。本文设计了一种基于HALCON机器视觉的MSSA检测技术。该技术首先通过基于形状的模板匹配定位水凝胶块(HB),然后使用机器视觉技术检测HB是否组装。最后,通过对500组HBs的自组装判断和检测,结果表明该技术能够高效、准确地完成MSSA检测功能,对超分子化学的发展具有重要意义。
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引用次数: 0
Gamma-cyclodextrin functionalized silver nanoparticle-based colorimetric assay for the determination of metformin in pharmaceutical samples 基于γ -环糊精功能化银纳米粒子的比色法测定药品样品中的二甲双胍
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-10-13 DOI: 10.1007/s10847-023-01204-2
Pervin Işik Bilgili, Saliha Esin Çelik, Reşat Apak

Metformin hydrochloride (MET) (N,N-dimethylbiguanide) is an antidiabetic drug and widely used for treating worldwide disease, Type 2 diabetes. MET shows significant benefits for human health such as reducing high blood sugar and cholesterol/triglyceride levels, treating for polycystic ovary syndrome and having anticancer and antiaging effects. In this study, a facile colorimetric determination of metformin in drug preparations was carried out by environmentally friendly gamma-cyclodextrin (γ-CD) stabilized silver nanoparticles (CD-AgNPs). Gamma-cyclodextrin was used for the formation of AgNPs as both the metal salt − reducing and nanoparticle − stabilizing agent. As a visual optical probe, well-dispersed spherical yellow-colored CD-AgNPs (at an average particle size of 10 ± 2 nm) showing maximal surface plasmon resonance absorption at 405 nm was synthesized by one-step method. In the presence of metformin, dispersed AgNPs get aggregated, and a controlled destabilization of CD-AgNPs and core-centered growth of Ag(0) atoms (20 ± 2 nm) were observed a result of host-guest interaction between CD-AgNPs and metformin. Non-covalent hydrogen bonding between the hydroxyl groups of CD-AgNPs (in the outer cavity) and the guanidine groups of MET enables the CDs to form a host-guest inclusion complexation followed by aggregation leading to color change from yellow to orange and an increase of the absorbance at 550 nm. Inclusion complex formation was characterized by using FTIR, UV-Vis spectroscopy, DSC and STEM techniques. Under optimized conditions, the absorbance ratio at A550 nm/A405 nm was linearly correlated to the concentration of metformin in the range of 0.2–1.25 µM. The proposed assay showed high sensitivity with 42 nM detection limit. The method was selective toward possible interferents (potassium, carbonate, sulfate, chloride and sodium ions, urea, glucose) and also successfully applied to conventional drug samples including MET. The results obtained by proposed, reference and HPLC assays were analyzed statistically using the two-way ANOVA test to demonstrate their agreement with each other at 95% confidence level (P = 0.05, Fexp = 0.068, Fcrit(table) = 6.943, Fexp < Fcrit(table)). MET contents (mg) of drug samples in tablet form were determined with high accuracy (REC% 97.3-100.7) and reproducibility (RSD% 1.49–2.78). It is noteworthy that the developed CD-AgNP − based colorimetric method seems to be of higher or comparable sensitivity compared to other nanoparticle − based optical assays.

盐酸二甲双胍(Metformin hydrochloride, MET) (N,N-二甲双胍)是一种抗糖尿病药物,广泛用于治疗2型糖尿病。MET对人体健康有显著的益处,如降低高血糖和胆固醇/甘油三酯水平,治疗多囊卵巢综合征,具有抗癌和抗衰老作用。本研究采用环境友好型γ-环糊精(γ-CD)稳定银纳米粒子(CD-AgNPs)快速比色法测定药物制剂中的二甲双胍。采用-环糊精作为金属盐还原剂和纳米粒子稳定剂制备AgNPs。采用一步法合成了分散良好的球形CD-AgNPs(平均粒径为10±2 nm),在405 nm处表面等离子体共振吸收最大。在二甲双胍的作用下,分散的AgNPs聚集在一起,CD-AgNPs和二甲双胍的主客体相互作用使Ag(0)原子生长(20±2 nm)。CD-AgNPs的羟基(在外腔中)与MET的胍基之间的非共价氢键使CDs形成主-客体包合,然后聚集,导致颜色从黄色变为橙色,并在550 nm处吸光度增加。采用红外光谱(FTIR)、紫外可见光谱(UV-Vis)、DSC和STEM技术对包合物的形成进行了表征。在优化条件下,A550 nm/A405 nm处的吸光度与二甲双胍浓度在0.2 ~ 1.25µM范围内呈线性相关。该方法灵敏度高,检测限为42 nM。该方法对可能的干扰物(钾、碳酸盐、硫酸盐、氯离子和钠离子、尿素、葡萄糖)具有选择性,也成功地应用于包括MET在内的常规药物样品。建议法、参比法和高效液相色谱法所得结果采用双因素方差分析进行统计分析,在95%的置信水平下,结果一致(P = 0.05, Fexp = 0.068, Fcrit(table) = 6.943, Fexp <Fcrit(表))。测定片剂样品MET含量(mg)的准确度(REC% 97.3 ~ 100.7)和重复性(RSD% 1.49 ~ 2.78)高。值得注意的是,与其他基于纳米颗粒的光学分析相比,开发的基于CD-AgNP -的比色方法似乎具有更高或相当的灵敏度。
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引用次数: 0
Highly conductive MXene/Ag nanowire/UV-resin/polycarbonate flexible transparent electrode for capacitive sensors 用于电容式传感器的高导电性 MXene/Ag 纳米线/紫外线树脂/聚碳酸酯柔性透明电极
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-09-26 DOI: 10.1007/s10847-023-01203-3
Ho-Jung Jeong, Young Hyun Song, Hyeon Woo Kim, Yangkyu Park

In the field of wearable electronics, MXenes have emerged as promising two-dimensional (2D) materials, exhibiting exceptional properties such as metallic conductivity, water dispersibility, thermal stability, mechanical stability, and high optical transmittance. In this study, we present a unique flexible transparent conductive electrode (FTCE) composed of MXene, Ag nanowire (AgNW), ultraviolet resin (UV-resin), and polycarbonate (PC). Our fabrication process involves a roll-to-roll process and entirely solution-based methods including UV-resin dispensing, AgNW solution coating, and FTCE dipping in an MXene solution, providing a cost-effective manufacturing approach. Notably, compared to the pure AgNW-based FTCE, the proposed FTCE incorporating an MXene concentration of 5 mg/mL showed a significant enhancement of 40% in electrical conductivity, while the FTCE with a concentration of 2 mg/mL exhibited an improved figure of merit. Furthermore, we successfully demonstrate an embedded system integrating the FTCE-based capacitive touch and proximity sensor. These achievements in optoelectronic performance signify a tremendous potential for the development of high-performance flexible devices.

在可穿戴电子设备领域,MXene 已成为一种前景广阔的二维(2D)材料,具有金属导电性、水分散性、热稳定性、机械稳定性和高透光率等优异特性。在这项研究中,我们提出了一种独特的柔性透明导电电极(FTCE),它由 MXene、银纳米线(AgNW)、紫外线树脂(UV-resin)和聚碳酸酯(PC)组成。我们的制造工艺采用卷对卷工艺和完全基于溶液的方法,包括 UV 树脂分配、AgNW 溶液涂覆和 FTCE 在 MXene 溶液中浸渍,从而提供了一种具有成本效益的制造方法。值得注意的是,与基于纯 AgNW 的 FTCE 相比,所提出的 MXene 浓度为 5 毫克/毫升的 FTCE 的导电率显著提高了 40%,而浓度为 2 毫克/毫升的 FTCE 则显示出更高的优越性。此外,我们还成功演示了一个嵌入式系统,该系统集成了基于 FTCE 的电容式触摸和接近传感器。这些光电性能方面的成就标志着开发高性能柔性器件的巨大潜力。
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引用次数: 0
A note on false Scott-test positives for uril-based macrocycles 关于基于uril的大循环的假斯科特测试阳性的说明
IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Pub Date : 2023-09-04 DOI: 10.1007/s10847-023-01201-5
Giovanni Batista de Santana Dias, Vitor Granero Lago, Grégoire Jean-François Demets

This short note shows that the Scott test, which is widely used for the detection of cocaine by authorities, produces false-positives for the entire series of cucurbit[n]uril-type uril macrocycles and also for hemi-cucurbit[n]uril. For analogous macrocycles such as bambus[6]uril and biotin[6]uril this does not happen. This is a wake-up call to the scientific community and international authorities.

这篇简短的笔记表明,当局广泛用于检测可卡因的斯科特测试,对整个系列的葫芦[n]型uril大环和半葫芦[n]uril产生假阳性。对于类似的大循环,如竹bbbbl和生物素bbbbl,这种情况不会发生。这给科学界和国际当局敲响了警钟。
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引用次数: 0
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Journal of Inclusion Phenomena and Macrocyclic Chemistry
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