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Journal articles on the topic 'Supramolecular MS'

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

Yang, Jiajia, Mohan Bhadbhade, William A. Donald, et al. "Self-assembled supramolecular cages containing ruthenium(ii) polypyridyl complexes." Chemical Communications 51, no. 21 (2015): 4465–68. http://dx.doi.org/10.1039/c4cc10292d.

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Substitution-inert, redox- and photo-active ruthenium(ii) complexes based on 2,2′,6′,2′′-terpyridine ligands were self-assembled into discrete supramolecular cages via coordination to palladium(ii) centres and characterised by NMR, ESI-MS and X-ray crystallography.

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2

Yilmaz, Erkan, and Mustafa Soylak. "Supramolecular solvent microextraction of gold prior to its determination by microsample injection system coupled with flame atomic absorption spectrometry." RSC Adv. 4, no. 88 (2014): 47396–401. http://dx.doi.org/10.1039/c4ra08209e.

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A supramolecular solvent based liquid–liquid microextraction (SsLLME) system for gold was developed prior to its determination by a microsample injection system coupled with flame atomic absorption spectrometric (MS-FAAS).

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3

Aydin, Funda, Erkan Yilmaz, and Mustafa Soylak. "Supramolecular solvent-based microextraction method for cobalt traces in food samples with optimization Plackett–Burman and central composite experimental design." RSC Advances 5, no. 115 (2015): 94879–86. http://dx.doi.org/10.1039/c5ra15856g.

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A new microextraction method based on formation of supramolecular solvent (Ss) was developed by using of chemometric optimization method for cobalt determination with microsampling flame atomic absorption spectrometry (MS-FAAS).

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4

Al Isawi, Wisam A., and Gellert Mezei. "Doubling the Carbonate-Binding Capacity of Nanojars by the Formation of Expanded Nanojars." Molecules 26, no. 11 (2021): 3083. http://dx.doi.org/10.3390/molecules26113083.

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Anion binding and extraction from solutions is currently a dynamic research topic in the field of supramolecular chemistry. A particularly challenging task is the extraction of anions with large hydration energies, such as the carbonate ion. Carbonate-binding complexes are also receiving increased interest due to their relevance to atmospheric CO2 fixation. Nanojars are a class of self-assembled, supramolecular coordination complexes that have been shown to bind highly hydrophilic anions and to extract even the most hydrophilic ones, including carbonate, from water into aliphatic solvents. Here we present an expanded nanojar that is able to bind two carbonate ions, thus doubling the previously reported carbonate-binding capacity of nanojars. The new nanojar is characterized by detailed single-crystal X-ray crystallographic studies in the solid state and electrospray ionization mass spectrometric (including tandem MS/MS) studies in solution.

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5

Bill, Nathan L., Masatoshi Ishida, Yuki Kawashima, et al. "Long-lived charge-separated states produced in supramolecular complexes between anionic and cationic porphyrins." Chem. Sci. 5, no. 10 (2014): 3888–96. http://dx.doi.org/10.1039/c4sc00803k.

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6

Ebbert, Kristina E., Laura Schneider, André Platzek, et al. "Resolution of minor size differences in a family of heteroleptic coordination cages by trapped ion mobility ESI-MS." Dalton Transactions 48, no. 29 (2019): 11070–75. http://dx.doi.org/10.1039/c9dt01814j.

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Trapped ion mobility mass spectrometry shows its power as analytical tool in supramolecular chemistry by discriminating ten heteroleptic coordination cage derivatives, only differing slightly in size.

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7

Bravin, Carlo, Elena Badetti, Rakesh Puttreddy, et al. "Binding Profiles of Self-Assembled Supramolecular Cages from ESI-MS Based Methodology." Chemistry - A European Journal 24, no. 12 (2018): 2936–43. http://dx.doi.org/10.1002/chem.201704725.

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8

Matmin, Juan, Leny Yuliati, Mustaffa Shamsuddin, and Hendrik Oktendy Lintang. "Supramolecular Hydrogen Bonding Interactions of Novel 1,3,5-Benzenetricarbonyl Trisubstituted Alkyl for Anion Sensor Applications." Advanced Materials Research 925 (April 2014): 228–32. http://dx.doi.org/10.4028/www.scientific.net/amr.925.228.

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Herein we report the first example of benzene-1,3,5-tricarboxamide bearing hydrophobic aminododecane side chains (1) which spontaneously forms supramolecular network by a hydrogen bonding interaction. The compound 1 was synthesized by Schotten-Baumann reaction of 1,3,5-benzenetricarbonyl trichloride and 1-aminododecane in the presence of N,N-diisopropylethylamine. Nuclear Magnetic Resonance (NMR), Mass Spectrometry (MS), and Fourier Transform Infrared (FTIR) spectroscopies have proved the successful synthesis of 1 in 93% as white powder solid. The supramolecular organization was successfully utilized for sensing of nitrate anions by deformation of the hydrogen bonding to form inactive nitroso groups.

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9

Mathieson, Jennifer S., Mali H. Rosnes, Victor Sans, Philip J. Kitson, and Leroy Cronin. "Continuous parallel ESI-MS analysis of reactions carried out in a bespoke 3D printed device." Beilstein Journal of Nanotechnology 4 (April 29, 2013): 285–91. http://dx.doi.org/10.3762/bjnano.4.31.

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Herein, we present an approach for the rapid, straightforward and economical preparation of a tailored reactor device using three-dimensional (3D) printing, which can be directly linked to a high-resolution electrospray ionisation mass spectrometer (ESI-MS) for real-time, in-line observations. To highlight the potential of the setup, supramolecular coordination chemistry was carried out in the device, with the product of the reactions being recorded continuously and in parallel by ESI-MS. Utilising in-house-programmed computer control, the reactant flow rates and order were carefully controlled and varied, with the changes in the pump inlets being mirrored by the recorded ESI-MS spectra.

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10

Peuravuori, J., P. Bursáková, and K. Pihlaja. "ESI-MS analyses of lake dissolved organic matter in light of supramolecular assembly." Analytical and Bioanalytical Chemistry 389, no. 5 (2007): 1559–68. http://dx.doi.org/10.1007/s00216-007-1553-z.

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11

Mekapothula, Subbareddy, A. D. Dinga Wonanke, Matthew A. Addicoat, John D. Wallis, David J. Boocock, and Gareth W. V. Cave. "A supramolecular cavitand for selective chromatographic separation of peptides using LC-MS/MS: a combined in silico and experimental approach." New Journal of Chemistry 45, no. 1 (2021): 141–46. http://dx.doi.org/10.1039/d0nj03555f.

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The chromatographic separation of proteomic standards via a silica immobilized pillararene cavitand has been designed in silico using host–guest binding energy studies and realized experimentally to selectively interact with peptides.

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12

Xu, Xiang Yu, and Min Wei. "Preparation and Decomposition Study of 2, 3-Pyridinedicarboxylate Intercalated Layered Double Hydroxides." Advanced Materials Research 11-12 (February 2006): 449–52. http://dx.doi.org/10.4028/www.scientific.net/amr.11-12.449.

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Supramolecular 2,3-pyridinedicarboxylate intercalated NiAl-layered double hydroxides (2,3-pyridinedicarboxylate-NiAl-LDHs) has been prepared by direct coprecipitation method. The solid product was found to have a greatly expanded LDH structure. Possible orientation of 2,3-pyridinedicarboxylate between the interlayer region has been proposed. Furthermore, its thermal decomposition process was studied by the use of TG-MS and in situ HT-XRD.

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13

Fukuzumi, Shunichi, Kei Ohkubo, Kenji Saito, Yukiyasu Kashiwagi, Tony Khoury, and Maxwell J. Crossley. "Multiple photosynthetic reaction centers composed of supramolecular assemblies of a zinc porphyrin dendrimer with pyridylnaphthalenediimide." Journal of Porphyrins and Phthalocyanines 15, no. 11n12 (2011): 1292–98. http://dx.doi.org/10.1142/s1088424611004178.

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Multiple photosynthetic reaction centers have successfully been constructed using a supramolecular complex of zinc porphyrin dendrimer [D(ZnP)16] with pyridylnaphthalenediimide (PyNIm) in benzonitrile. The apparent formation constant determined from the fluorescence quenching of the singlet excited state of porphyrin moieties by PyNIm is significantly larger than that determined from the UV-vis spectral change. This indicates that efficient energy migration occurs between the porphyrin units of the dendrimer prior to the electron transfer from the singlet excited state of zinc porphyrin to PyNIm. The charge-separated (CS) state has been successfully detected as the transient absorption spectrum in the laser flash photolysis. The CS lifetime of in the supramolecular complex of D(ZnP)16 with PyNIm was determined to be 0.83 ms at 298 K.

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14

Ling, Cheng, Miao, Zhang, Zhang, and Zhu. "Synthesis and Photocontrolled Supramolecular Self-Assembly of Azobenzene-Functionalized Perylene Bisimide Derivatives." Polymers 11, no. 7 (2019): 1143. http://dx.doi.org/10.3390/polym11071143.

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Azobenzene (Azo) units were successfully introduced into perylene bisimide (PBI) structures in order to realize the photocontrolling of the morphology of the supramolecular assembly of PBI by a photoisomerization process. A total of three Azo-functionalized perylene bisimide derivatives (PBI1, PBI2, and PBI3) with different alkyl chain lengths were designed and synthesized by imidization of 3,4,9,10-perylene tetracarboxylic dianhydride with the corresponding amines. The structures of these compounds were characterized by proton nuclear magnetic resonance (1H NMR) and matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS). The photoisomerization behaviors of Azo units in PBIs were investigated using ultraviolet-visible (UV-VIS) absorption spectroscopy, which were obviously effected by solvents and the alkyl chain length. Furthermore, the photoisomerization of Azo units has the obviously regulatory effect on the morphology of supramolecular assembly of PBIs, especially for the medium-length alkyl chain-linked Azo-functionalized PBI derivative (PBI2). This research realized the photocontrolling of the morphology of the supramolecular assembly of PBI derivatives by photoisomerization of Azo units.

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15

Accioni, Francesca, Noelia Caballero-Casero, Diego García-Gómez, and Soledad Rubio. "Restricted Access Volatile Supramolecular Solvents for Single-Step Extraction/Cleanup of Benzimidazole Anthelmintic Drugs in Milk Prior to LC-MS/MS." Journal of Agricultural and Food Chemistry 67, no. 1 (2018): 520–30. http://dx.doi.org/10.1021/acs.jafc.8b06003.

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16

Costa, Ana L., Ana C. Gomes, André D. Lopes, et al. "Evaluation of the supramolecular interaction of Congo red with cucurbiturils using mass spectrometry and spectroscopic methods." New Journal of Chemistry 44, no. 6 (2020): 2587–96. http://dx.doi.org/10.1039/c9nj05706d.

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17

Ma, Hong-Yan, Ji Shi, Chang-Hong Wang, and Zheng-Tao Wang. "(3E)-5-Hydroxy-3-[5-(hydroxymethyl)furan-2-ylmethylene]-1-benzofuran-2(3H)-one." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (2007): o4354. http://dx.doi.org/10.1107/s1600536807047381.

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The title compound, C14H10O5, was isolated from Senecio cannabifolius Less var. integrifolius aqueous extract. The structure was elucidated on the basis of spectroscopic data, including MS, 1H NMR and 13C NMR, and the relative configuration was confirmed by X-ray crystallographic analysis. The benzofuran ring is almost coplanar with the furan ring [dihedral angle = 10.47 (15)°]. A chain is formed through supramolecular R 2 2(10) synthons and three-centre hydrogen bonds.

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18

Chen, Yingying, Qin Zhu, Yu Tian, et al. "Supramolecular aggregates from polyacrylates and Gd(iii)-containing cationic surfactants as high-relaxivity MRI contrast agents." Polymer Chemistry 6, no. 9 (2015): 1521–26. http://dx.doi.org/10.1039/c4py01562b.

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The assembly behavior of narrowly dispersed poly(sodium acrylate) (PAAS) of different molecular weights with Gd(iii)-containing cationic metallosurfactants (MS) was investigated by DLS, TEM and relaxivity plotting.

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19

Brivio, Monica, R. Edwin Oosterbroek, Willem Verboom, Albert van den Berg, and David N. Reinhoudt. "Simple chip-based interfaces for on-line monitoring of supramolecular interactions by nano-ESI MS." Lab on a Chip 5, no. 10 (2005): 1111. http://dx.doi.org/10.1039/b510534j.

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20

Miao, Bao-Xi, Xin-Xue Tang, and Li-Fang Zhang. "Synthesis, crystal structure and aggregation-induced emission of a new pyrene-based compound, 3,3-diphenyl-2-[4-(pyren-1-yl)phenyl]acrylonitrile." Acta Crystallographica Section E Crystallographic Communications 74, no. 5 (2018): 638–41. http://dx.doi.org/10.1107/s2056989018005182.

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The title organic compound, C37H23N, crystallizing in the triclinic space group P\overline{1}, has been designed, synthesized and characterized by single-crystal X-ray diffaction, MS, NMR and elemental analysis. There are alternating relatively strong and weak intermolecular π–π interactions between adjacent pyrene ring systems, forming a one-dimensional supramolecular structure. The compound is weakly fluorescent in THF solution, but it is highly emissive in the condensed phase, revealing distinct aggregation-induced emission (AIE) characteristics.

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21

Micallef, Duncan, Liana Vella-Zarb, and Ulrich Baisch. "Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide." Chemistry 3, no. 1 (2021): 149–63. http://dx.doi.org/10.3390/chemistry3010013.

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N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

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22

Carlomagno, Tiziano, Maria C. Cringoli, Slavko Kralj, et al. "Biocatalysis of d,l-Peptide Nanofibrillar Hydrogel." Molecules 25, no. 13 (2020): 2995. http://dx.doi.org/10.3390/molecules25132995.

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Self-assembling peptides are attracting wide interest as biodegradable building blocks to achieve functional nanomaterials that do not persist in the environment. Amongst the many applications, biocatalysis is gaining momentum, although a clear structure-to-activity relationship is still lacking. This work applied emerging design rules to the heterochiral octapeptide sequence His–Leu–DLeu–Ile–His–Leu–DLeu–Ile for self-assembly into nanofibrils that, at higher concentration, give rise to a supramolecular hydrogel for the mimicry of esterase-like activity. The peptide was synthesized by solid-phase and purified by HPLC, while its identity was confirmed by 1H-NMR and electrospray ionization (ESI)-MS. The hydrogel formed by this peptide was studied with oscillatory rheometry, and the supramolecular behavior of the peptide was investigated with transmission electron microscopy (TEM) analysis, circular dichroism (CD) spectroscopy, thioflavin T amyloid fluorescence assay, and attenuated total reflectance (ATR) Fourier-transform infrared (FT-IR) spectroscopy. The biocatalytic activity was studied by monitoring the hydrolysis of p-nitrophenyl acetate (pNPA) at neutral pH, and the reaction kinetics followed an apparent Michaelis–Menten model, for which a Lineweaver–Burk plot was produced to determine its enzymatic parameters for a comparison with the literature. Finally, LC–MS analysis was conducted on a series of experiments to evaluate the extent of, if any, undesired peptide acetylation at the N-terminus. In conclusion, we provide new insights that allow gaining a clearer picture of self-assembling peptide design rules for biocatalysis.

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23

Fraschetti, Caterina, Matthias C. Letzel, Antonello Filippi, Maurizio Speranza, and Jochen Mattay. "Enantioselective supramolecular devices in the gas phase. Resorcin[4]arene as a model system." Beilstein Journal of Organic Chemistry 8 (April 12, 2012): 539–50. http://dx.doi.org/10.3762/bjoc.8.62.

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This review describes the state-of-art in the field of the gas-phase reactivity of diastereomeric complexes formed between a chiral artificial receptor and a biologically active molecule. The presented experimental approach is a ligand-displacement reaction carried out in a nano ESI-FT-ICR instrument, supported by a thermodynamic MS-study and molecular-mechanics and molecular-dynamics (MM/MD) computational techniques. The noncovalent ion–molecule complexes are ideal for the study of chiral recognition in the absence of complicating solvent and counterion effects.

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24

Pessêgo, Márcia, Johan Mendoza, José Paulo da Silva, Nuno Basílio, and Luis Garcia-Rio. "Unveiling the formation 1 : 2 supramolecular complexes between cucurbit[7]uril and a cationic calix[4]arene derivative." Chemical Communications 55, no. 92 (2019): 13828–31. http://dx.doi.org/10.1039/c9cc07280b.

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The formation of host–guest complexes between cucurbit[7]uril (CB7) and a tetracationic calix[4]arene derivative in the so-called cone conformation was investigated by ¹H NMR, DOSY NMR, isothermal titration calorimetry and ESI-MS.

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25

Hussain, Afzal, Mohamed F. AlAjmi, and Imran Ali. "Supramolecular separation mechanism of pentafluorophenyl column using ibuprofen and omeprazole as markers: LC-MS and simulation study." Biomedical Chromatography 32, no. 6 (2018): e4206. http://dx.doi.org/10.1002/bmc.4206.

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26

Kavallieratos, Konstantinos, Alberto J. Sabucedo, Amanda T. Pau, and Johanna M. Rodriguez. "Identification of Anionic Supramolecular Complexes of Sulfonamide Receptors with Cl−, NO3−, Br−, and I− by APCI-MS." Journal of the American Society for Mass Spectrometry 16, no. 8 (2005): 1377–83. http://dx.doi.org/10.1016/j.jasms.2005.04.008.

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27

Robbins, Philip J., Andrew J. Surman, Johannes Thiel, De-Liang Long, and Leroy Cronin. "Use of ion-mobility mass spectrometry (IMS-MS) to map polyoxometalate Keplerate clusters and their supramolecular assemblies." Chemical Communications 49, no. 19 (2013): 1909. http://dx.doi.org/10.1039/c3cc38615e.

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28

Lian, Xianhui, Ning Wang, Lin Ma, et al. "Determination of aucubin by supramolecular solvent-based dispersive liquid-liquid microextraction and UPLC-MS/MS: Application to a pharmacokinetic study in rats with type 1 diabetes." Journal of Pharmaceutical and Biomedical Analysis 186 (July 2020): 113301. http://dx.doi.org/10.1016/j.jpba.2020.113301.

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29

Ceyhan, Tanju, Ahmet Altindal, Ali Riza Özkaya, Bekir Salih, Mehmet K. Erbil, and Özer Bekaroğlu. "Synthesis, characterization, and electrochemical and electrical properties of a novel ball-type hexanuclear metallophthalo-cyanine, bridged by calix[4]arenes substituted with four hexyl-thiometallophthalocyanines through nitro coupling." Journal of Porphyrins and Phthalocyanines 11, no. 09 (2007): 625–34. http://dx.doi.org/10.1142/s1088424607000734.

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In this study, the synthesis of a supramolecular hexaphthalocyaninato hexazinc(II) with hexylthio substituents is reported. Starting from 5,11,17,23-tetra-tert-butyl-25,27-dihydroxy-26,28-dimethoxycalix[4]arene, mononitro derivative of calix[4]arene 1 was obtained. Compound 1 was converted to phthalodinitrile derivative 2 by the reaction with 4-nitrophthalonitrile in dry dimethylsulfoxide by the method of nucleophilic substitution of an activated nitro group in an aromatic ring. The tetramerization of compound 2 with Zn ( OAc )2·2 H 2 O in 1-pentanol gave the novel ball-type binuclear zinc (II) phthalocyanine 3 which was reacted with unsymmetric zinc(II) phthalocyanine 4 to furnish a supramolecular assembly of a zinc(II) phthalocyanine of a ball type with four zinc(II) phthalocyanines through azo bridges, 5. Newly synthesized compounds were characterized by elemental analysis, UV-vis, IR, MALDI-TOF MS and 1 H NMR spectra. The electrochemical and spectroelectrochemical properties of 5 were also examined in nonaqueous media. The measurements showed the formation of various mixed-valence oxidation and reduction species, due to the strong intramolecular interactions between the Pc rings. Both DC and AC conductivity data were analyzed by the existing theory.

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30

Shellaiah, Muthaiah, Ying-Chou Chen, Turibius Simon, Liang-Chen Li, Kien Sun, and Fu-Hsiang Ko. "Effect of Metal Ions on Hybrid Graphite-Diamond Nanowire Growth: Conductivity Measurements from a Single Nanowire Device." Nanomaterials 9, no. 3 (2019): 415. http://dx.doi.org/10.3390/nano9030415.

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Novel Cd2+ ions mediated reproducible hybrid graphite-diamond nanowire (G-DNWs; Cd2+-NDS1 NW) growth from 4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol (S1) functionalized diamond nanoparticles (NDS1) via supramolecular assembly is reported and demonstrated through TEM and AFM images. FTIR, EDX and XPS studies reveal the supramolecular coordination between functional units of NDS1 and Cd2+ ions towards NWs growth. Investigations of XPS, XRD and Raman data show the covering of graphite sheath over DNWs. Moreover, HR-TEM studies on Cd2+-NDS1 NW confirm the coexistence of less perfect sp2 graphite layer and sp3 diamond carbon along with impurity channels and flatten surface morphology. Possible mechanisms behind the G-DNWs growth are proposed and clarified. Subsequently, conductivity of the as-grown G-DNWs is determined through the fabrication of a single Cd2+-NDS1 NW device, in which the G-DNW portion L2 demonstrates a better conductivity of 2.31 × 10−4 mS/cm. In addition, we investigate the temperature-dependent carrier transport mechanisms and the corresponding activation energy in details. Finally, comparisons in electrical resistivities with other carbon-based materials are made to validate the importance of our conductivity measurements.

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31

Mi, Yong Sheng, Zhou Yang, Dong Wang, Peng Xia Liang, and Zhao Kui Jin. "Self-Assembly Micro-Nanostructures of Discotic Organic Molecules." Applied Mechanics and Materials 331 (July 2013): 567–71. http://dx.doi.org/10.4028/www.scientific.net/amm.331.567.

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A series of discotic organic molecules with different substituents have been successfully synthesized. The structures of these compounds were fully characterized by 1H-NMR, FT-IR and MS. Their optical and electrical properties were investigated by means of Uv-vis absorption, fluorescence emission and cyclic voltammogram. By exploring the self-assembly behavior of different substituted discotic molecules through method of solvent exchange-evaporation, organic micro-nanostructures such as nanoparticles, nanotubes and nanorods were obtained through supramolecular self-assembly. In order to investigate the applications of these discotic organic molecules, the relationship of molecular design, structural design and material properties has been studied based on the experimental work.

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32

Kakizaki, Yusuke, Anthony L. Moore, and Kikukatsu Ito. "Different molecular bases underlie the mitochondrial respiratory activity in the homoeothermic spadices of Symplocarpus renifolius and the transiently thermogenic appendices of Arum maculatum." Biochemical Journal 445, no. 2 (2012): 237–46. http://dx.doi.org/10.1042/bj20111978.

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Symplocarpus renifolius and Arum maculatum are known to produce significant heat during the course of their floral development, but they use different regulatory mechanisms, i.e. homoeothermic compared with transient thermogenesis. To further clarify the molecular basis of species-specific thermogenesis in plants, in the present study we have analysed the native structures and expression patterns of the mitochondrial respiratory components in S. renifolius and A. maculatum. Our comparative analysis using Blue native PAGE combined with nano LC (liquid chromatography)-MS/MS (tandem MS) has revealed that the constituents of the respiratory complexes in both plants were basically similar, but that several mitochondrial components appeared to be differently expressed in their thermogenic organs. Namely, complex II in S. renifolius was detected as a 340 kDa product, suggesting an oligomeric or supramolecular structure in vivo. Moreover, the expression of an external NAD(P)H dehydrogenase was found to be higher in A. maculatum than in S. renifolius, whereas an internal NAD(P)H dehydrogenase was expressed at a similar level in both species. Alternative oxidase was detected as smear-like signals that were elongated on the first dimension with a peak at around 200 kDa in both species. The significance and implication of these data are discussed in terms of thermoregulation in plants.

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33

Feizi, Neda, Yadollah Yamini, Morteza Moradi, and Qamar Salamat. "Nanostructured gemini-based supramolecular solvent coupled with ultrasound-assisted back extraction as a preconcentration step before GC-MS." Journal of Separation Science 40, no. 24 (2017): 4788–95. http://dx.doi.org/10.1002/jssc.201700548.

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34

Varganici, Cristian-Dragos, Narcisa Marangoci, Liliana Rosu, et al. "TGA/DTA–FTIR–MS coupling as analytical tool for confirming inclusion complexes occurrence in supramolecular host–guest architectures." Journal of Analytical and Applied Pyrolysis 115 (September 2015): 132–42. http://dx.doi.org/10.1016/j.jaap.2015.07.006.

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35

Gogonea, Valentin, Judith Peters, Gary S. Gerstenecker, et al. "Protein Backbone and Average Particle Dynamics in Reconstituted Discoidal and Spherical HDL Probed by Hydrogen Deuterium Exchange and Elastic Incoherent Neutron Scattering." Biomolecules 10, no. 1 (2020): 121. http://dx.doi.org/10.3390/biom10010121.

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Lipoproteins are supramolecular assemblies of proteins and lipids with dynamic characteristics critically linked to their biological functions as plasma lipid transporters and lipid exchangers. Among them, spherical high-density lipoproteins are the most abundant forms of high-density lipoprotein (HDL) in human plasma, active participants in reverse cholesterol transport, and associated with reduced development of atherosclerosis. Here, we employed elastic incoherent neutron scattering (EINS) and hydrogen-deuterium exchange mass spectrometry (HDX-MS) to determine the average particle dynamics and protein backbone local mobility of physiologically competent discoidal and spherical HDL particles reconstituted with human apolipoprotein A-I (apoA-I). Our EINS measurements indicated that discoidal HDL was more dynamic than spherical HDL at ambient temperatures, in agreement with their lipid-protein composition. Combining small-angle neutron scattering (SANS) with contrast variation and MS cross-linking, we showed earlier that the most likely organization of the three apolipoprotein A-I (apoA-I) chains in spherical HDL is a combination of a hairpin monomer and a helical antiparallel dimer. Here, we corroborated those findings with kinetic studies, employing hydrogen-deuterium exchange mass spectrometry (HDX-MS). Many overlapping apoA-I digested peptides exhibited bimodal HDX kinetics behavior, suggesting that apoA-I regions with the same amino acid composition located on different apoA-I chains had different conformations and/or interaction environments.

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36

Laventie, Benoît-Joseph, Cristina Potrich, Cédric Atmanène, et al. "p-Sulfonato-calix[n]arenes inhibit staphylococcal bicomponent leukotoxins by supramolecular interactions." Biochemical Journal 450, no. 3 (2013): 559–71. http://dx.doi.org/10.1042/bj20121628.

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PVL (Panton–Valentine leukocidin) and other Staphylococcus aureus β-stranded pore-forming toxins are important virulence factors involved in various pathologies that are often necrotizing. The present study characterized leukotoxin inhibition by selected SCns (p-sulfonato-calix[n]arenes): SC4, SC6 and SC8. These chemicals have no toxic effects on human erythrocytes or neutrophils, and some are able to inhibit both the activity of and the cell lysis by leukotoxins in a dose-dependent manner. Depending on the type of leukotoxins and SCns, flow cytometry revealed IC50 values of 6–22 μM for Ca2+ activation and of 2–50 μM for cell lysis. SCns were observed to affect membrane binding of class S proteins responsible for cell specificity. Electrospray MS and surface plasmon resonance established supramolecular interactions (1:1 stoichiometry) between SCns and class S proteins in solution, but not class F proteins. The membrane-binding affinity of S proteins was Kd=0.07–6.2 nM. The binding ability was completely abolished by SCns at different concentrations according to the number of benzenes (30–300 μM; SC8>SC6≫SC4). The inhibitory properties of SCns were also observed in vivo in a rabbit model of PVL-induced endophthalmitis. These calixarenes may represent new therapeutic avenues aimed at minimizing inflammatory reactions and necrosis due to certain virulence factors.

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Lourenço, Ana, Solange Araújo, Jorge Gominho, and Dmitry Evtuguin. "Cellulose Structural Changes during Mild Torrefaction of Eucalyptus Wood." Polymers 12, no. 12 (2020): 2831. http://dx.doi.org/10.3390/polym12122831.

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The changes in the cellulose structure of eight Eucalyptus species (E. botryoides, E. globulus, E. grandis, E. maculata, E. propinqua, E. rudis, E. saligna and E. viminalis) in a mild torrefaction (from 160 °C to 230 °C, 3 h) were studied in situ and after cellulose isolation from the wood by solid-state carbon nuclear magnetic resonance (13C NMR), wide angle X-ray scattering (WAXS), Fourier transform infrared spectroscopy (FTIR) and by analytic pyrolysis coupled with gas chromatography and mass spectrometry (Py-GC/MS). Changes in molecular weight were assessed by viscosimetry. A small decrease in cellulose crystallinity (ca. 2%–3%) was attributed to its amorphization on crystallite surfaces as a result of acid hydrolysis and free radical reactions resulting in the homolytic splitting of glycosidic bonds. The degree of the cellulose polymerization (DPv) decreased more than twice during the heat treatment of wood. It has been proposed that changes in the supramolecular structure of cellulose and in molecular weight during a heat treatment can be affected by the amount of lignin present in the wood. The limitations of FTIR and Py-GC/MS techniques to distinguish the minor changes in cellulose crystallinity were discussed.

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Salatti-Dorado, José Ángel, Noelia Caballero-Casero, María Dolores Sicilia, María Loreto Lunar, and Soledad Rubio. "The use of a restricted access volatile supramolecular solvent for the LC/MS-MS assay of bisphenol A in urine with a significant reduction of phospholipid-based matrix effects." Analytica Chimica Acta 950 (January 2017): 71–79. http://dx.doi.org/10.1016/j.aca.2016.11.026.

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39

Daran, Jean-Claude, Nicolas Gimeno, Maryse Gouygou, and Jérôme Volkman. "A triangular palladium(II) supramolecular coordination complex based on 1,4-bis(1H-imidazol-1-yl)benzene and (2,2′-bipyridyl)palladium(II) nitrate: synthesis and crystal structure." Acta Crystallographica Section C Structural Chemistry 75, no. 5 (2019): 523–28. http://dx.doi.org/10.1107/s2053229619004212.

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The self-assembly of ditopic bis(1H-imidazol-1-yl)benzene ligands (L H) and the complex (2,2′-bipyridyl-κ2 N,N′)bis(nitrato-κO)palladium(II) affords the supramolecular coordination complex tris[μ-bis(1H-imidazol-1-yl)benzene-κ2 N 3:N 3′]-triangulo-tris[(2,2′-bipyridyl-κ2 N,N′)palladium(II)] hexakis(hexafluoridophosphate) acetonitrile heptasolvate, [Pd3(C10H8N2)3(C12H10N4)3](PF6)6·7CH3CN, 2. The structure of 2 was characterized in acetonitrile-d 3 by 1H/13C NMR spectroscopy and a DOSY experiment. The trimeric nature of supramolecular coordination complex 2 in solution was ascertained by cold spray ionization mass spectrometry (CSI–MS) and confirmed in the solid state by X-ray structure analysis. The asymmetric unit of 2 comprises the trimetallic Pd complex, six PF6 − counter-ions and seven acetonitrile solvent molecules. Moreover, there is one cavity within the unit cell which could contain diethyl ether solvent molecules, as suggested by the crystallization process. The packing is stabilized by weak inter- and intramolecular C—H...N and C—H...F interactions. Interestingly, the crystal structure displays two distinct conformations for the L H ligand (i.e. syn and anti), with an all-syn-[Pd] coordination mode. This result is in contrast to the solution behaviour, where multiple structures with syn/anti-L H and syn/anti-[Pd] are a priori possible and expected to be in rapid equilibrium.

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Virtanen, Elina, Juha Koivukorpi, Jari Tamminen, Pia Mänttäri, and Erkki Kolehmainen. "1H-, 13C-, and 15N-NMR and ESI-TOF+ MS studies of a supramolecular complex of silver(I) and a cholaphane." Journal of Organometallic Chemistry 668, no. 1-2 (2003): 43–50. http://dx.doi.org/10.1016/s0022-328x(02)02096-x.

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41

Rydström Lundin, Camilla, Christoph von Ballmoos, Martin Ott, Pia Ädelroth, and Peter Brzezinski. "Regulatory role of the respiratory supercomplex factors in Saccharomyces cerevisiae." Proceedings of the National Academy of Sciences 113, no. 31 (2016): E4476—E4485. http://dx.doi.org/10.1073/pnas.1601196113.

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The respiratory supercomplex factors (Rcf) 1 and 2 mediate supramolecular interactions between mitochondrial complexes III (ubiquinol-cytochrome c reductase; cyt. bc1) and IV (cytochrome c oxidase; CytcO). In addition, removal of these polypeptides results in decreased activity of CytcO, but not of cyt. bc1. In the present study, we have investigated the kinetics of ligand binding, the single-turnover reaction of CytcO with O2, and the linked cyt. bc1-CytcO quinol oxidation-oxygen-reduction activities in mitochondria in which Rcf1 or Rcf2 were removed genetically (strains rcf1Δ and rcf2Δ, respectively). The data show that in the rcf1Δ and rcf2Δ strains, in a significant fraction of the population, ligand binding occurs over a time scale that is ∼100-fold faster (τ ≅ 100 μs) than observed with the wild-type mitochondria (τ ≅ 10 ms), indicating structural changes. This effect is specific to removal of Rcf and not dissociation of the cyt. bc1–CytcO supercomplex. Furthermore, in the rcf1Δ and rcf2Δ strains, the single-turnover reaction of CytcO with O2 was incomplete. This observation indicates that the lower activity of CytcO is caused by a fraction of inactive CytcO rather than decreased CytcO activity of the entire population. Furthermore, the data suggest that the Rcf1 polypeptide mediates formation of an electron-transfer bridge from cyt. bc1 to CytcO via a tightly bound cyt. c. We discuss the significance of the proposed regulatory mechanism of Rcf1 and Rcf2 in the context of supramolecular interactions between cyt. bc1 and CytcO.

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Blight, Barry A., James A. Wisner, and Michael C. Jennings. "Formation of a [2]rotaxane and [2]catenane based on PdBr2L2 as a template." Canadian Journal of Chemistry 87, no. 1 (2009): 205–11. http://dx.doi.org/10.1139/v08-126.

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Previous studies have determined that neutral palladium(II) dibromide complexes template the formation of [2]pseudorotaxanes, albeit with weaker affinities than the analogous palladium(II) dichloride species. Here, the self-assembly of both [2]rotaxane (2) and [2]catenane (5) were attempted using a PdBr2L2 centre as the template, resulting in the desired interlocked structures. The structures were confirmed by NMR spectroscopy, CSI-MS, and single crystal X-ray diffraction analyses. [2]Rotaxane 2 was isolated in 53% and [2]catenane 5 in 41% yields. The lower yields observed in comparison to the chloride analogues can be attributed to the reduced template effect of the palladium(II) dibromide subunits, caused by both the poor steric fit of the bromides in the isophthalamide cleft and bromide’s reduced capacity as a hydrogen bond acceptor.Key words: rotaxane, catenane, hydrogen bonding, interlocked, supramolecular chemistry.

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Alfonso, Ignacio, Michael Bolte, Miriam Bru, M. Isabel Burguete, Santiago V. Luis, and Cristian Vicent. "Molecular recognition of N-protected dipeptides by pseudopeptidic macrocycles: a comparative study of the supramolecular complexes by ESI-MS and NMR." Organic & Biomolecular Chemistry 8, no. 6 (2010): 1329. http://dx.doi.org/10.1039/b924981h.

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44

Malanga, Milo, Andras Darcsi, Mihaly Balint, Gabor Benkovics, Tamas Sohajda, and Szabolcs Beni. "New synthetic strategies for xanthene-dye-appended cyclodextrins." Beilstein Journal of Organic Chemistry 12 (March 17, 2016): 537–48. http://dx.doi.org/10.3762/bjoc.12.53.

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Xanthene dyes can be appended to cyclodextrins via an ester or amide bridge in order to switch the fluorescence on or off. This is made possible through the formation of nonfluorescent lactones or lactams as the fluorophore can reversibly cyclize. In this context we report a green approach for the synthesis of switchable xanthene-dye-appended cyclodextrins based on the coupling agent 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride (DMT-MM). By using 6-monoamino-β-cyclodextrin and commercially available inexpensive dyes, we prepared rhodamine- and fluorescein-appended cyclodextrins. The compounds were characterized by NMR and IR spectroscopy and MS spectrometry, their UV–vis spectra were recorded at various pH, and their purity was determined by capillary electrophoresis. Two potential models for the supramolecular assembly of the xanthene-dye-appended cyclodextrins were developed based on the set of data collected by the extensive NMR characterization.

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Svirid, A. V., P. V. Ershov, E. O. Yablokov, et al. "Direct Molecular Fishing of New Protein Partners for Human Thromboxane Synthase." Acta Naturae 9, no. 4 (2017): 92–100. http://dx.doi.org/10.32607/20758251-2017-9-4-92-100.

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Thromboxane synthase (TBXAS1) catalyzes the isomerization reaction of prostaglandin H2 producing thromboxane A2, the autocrine and paracrine factor in many cell types. A high activity and metastability by these arachidonic acid derivatives suggests the existence of supramolecular structures that are involved in the regulation of the biosynthesis and directed translocation of thromboxane to the receptor. The objective of this study was to identify TBXAS1 protein partners from human liver tissue lysate using a complex approach based on the direct molecular fishing technique, LC-MS/MS protein identification, and protein-protein interaction validation by surface plasmon resonance (SPR). As a result, 12 potential TBXAS1 protein partners were identified, including the components regulating cytoskeleton organization (BBIP1 and ANKMY1), components of the coagulation cascade of human blood (SERPINA1, SERPINA3, APOH, FGA, and FN1), and the enzyme involved in the metabolism of xenobiotics and endogenous bioregulators (CYP2E1). SPR validation on the Biacore 3000 biosensor confirmed the effectiveness of the interaction between CYP2E1 (the enzyme that converts prostaglandin H2 to 12-HHT/thromboxane A2 proantagonist) and TBXAS1 (Kd = (4.3 0.4) 10-7 M). Importantly, the TBXAS1CYP2E1 complex formation increases fivefold in the presence of isatin (indole-2,3-dione, a low-molecular nonpeptide endogenous bioregulator, a product of CYP2E1). These results suggest that the interaction between these hemoproteins is important in the regulation of the biosynthesis of eicosanoids.

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Kubitscheck, Ulrich, David Grünwald, Andreas Hoekstra, et al. "Nuclear transport of single molecules." Journal of Cell Biology 168, no. 2 (2005): 233–43. http://dx.doi.org/10.1083/jcb.200411005.

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The mechanism by which macromolecules are selectively translocated through the nuclear pore complex (NPC) is still essentially unresolved. Single molecule methods can provide unique information on topographic properties and kinetic processes of asynchronous supramolecular assemblies with excellent spatial and time resolution. Here, single-molecule far-field fluorescence microscopy was applied to the NPC of permeabilized cells. The nucleoporin Nup358 could be localized at a distance of 70 nm from POM121-GFP along the NPC axis. Binding sites of NTF2, the transport receptor of RanGDP, were observed in cytoplasmic filaments and central framework, but not nucleoplasmic filaments of the NPC. The dwell times of NTF2 and transportin 1 at their NPC binding sites were 5.8 ± 0.2 and 7.1 ± 0.2 ms, respectively. Notably, the dwell times of these receptors were reduced upon binding to a specific transport substrate, suggesting that translocation is accelerated for loaded receptor molecules. Together with the known transport rates, our data suggest that nucleocytoplasmic transport occurs via multiple parallel pathways within single NPCs.

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Hădărugă, Daniel I., Nicoleta G. Hădărugă, Corina I. Costescu, Ioan David та Alexandra T. Gruia. "Thermal and oxidative stability of the Ocimum basilicum L. essential oil/β-cyclodextrin supramolecular system". Beilstein Journal of Organic Chemistry 10 (28 листопада 2014): 2809–20. http://dx.doi.org/10.3762/bjoc.10.298.

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Ocimum basilicum L. essential oil and its β-cyclodextrin (β-CD) complex have been investigated with respect to their stability against the degradative action of air/oxygen and temperature. This supramolecular system was obtained by a crystallization method in order to achieve the equilibrium of complexed–uncomplexed volatile compounds in an ethanol/water solution at 50 °C. Both the raw essential oil and its β-CD complex have been subjected to thermal and oxidative degradation conditions in order to evaluate the protective capacity of β-CD. The relative concentration of the O. basilicum L. essential oil compounds, as determined by GC–MS, varies accordingly with their sensitivity to the thermal and/or oxidative degradation conditions imposed. Furthermore, the relative concentration of the volatile O. basilicum L. compounds found in the β-CD complex is quite different in comparison with the raw material. An increase of the relative concentration of linalool oxide from 0.3% to 1.1%, in addition to many sesquiterpene oxides, has been observed. β-CD complexation of the O. basilicum essential oil modifies the relative concentration of the encapsulated volatile compounds. Thus, linalool was better encapsulated in β-CD, while methylchavicol (estragole) was encapsulated in β-CD at a concentration close to that of the raw essential oil. Higher relative concentrations from the degradation of the oxygenated compounds such as linalool oxide and aromadendren oxide were determined in the raw O. basilicum L. essential oil in comparison with the corresponding β-CD complex. For the first time, the protective capability of natural β-CD for labile basil essential oil compounds has been demonstrated.

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Bravin, Carlo, Andrea Guidetti, Giulia Licini, and Cristiano Zonta. "Supramolecular cages as differential sensors for dicarboxylate anions: guest length sensing using principal component analysis of ESI-MS and 1H-NMR raw data." Chemical Science 10, no. 12 (2019): 3523–28. http://dx.doi.org/10.1039/c8sc05527k.

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Vardhan, Nafady, Al-Enizi, et al. "Investigation of the Anticancer Activity of Coordination-Driven Self-AssembledTwo-Dimensional Ruthenium Metalla-Rectangle." Molecules 24, no. 12 (2019): 2284. http://dx.doi.org/10.3390/molecules24122284.

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Coordination-driven self-assembly is an effective synthetic tool for the construction of spatially and electronically tunable supramolecular coordination complexes (SCCs), which are useful in various applications. Herein, we report the synthesis of a two-dimensional discrete metalla-rectangle [(η6-p-cymene)4Ru4(C6H2O4)2(2)2](CF3SO3)4 (3) by the reaction of a dinuclear half-sandwich ruthenium (II) complex [Ru2(η6-p-cymene)2(C6H2O4)Cl2] (1) and bis-pyridyl amide linker (2) in the presence of AgO3SCF3. This cationic ruthenium metalla-rectangle (3) has been isolated as its triflate salt and characterized by analytical techniques including elemental analysis, Fourier-transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance spectroscopy (1H-NMR), carbon nuclear magnetic resonance spectroscopy (13C-NMR), 1H-1H correlation spectroscopy (COSY), 1H-1H nuclear Overhauser effect spectroscopy (NOESY), diffusion ordered spectroscopy (DOSY), and high-resolution electrospray ionization mass spectrometry (HR-ESI-MS). Significantly, the 2D cationic ruthenium metalla-rectangle showed better anticancer activity towards three different cell lines (A549, Caki-1 and Lovo) as compared with the parent ruthenium complex (1) and the commercially used drug, cisplatin.

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Bu, Fan-Zhi, Xue-Jie Tan, Dian-Xiang Xing, and Chao Wang. "Design, synthesis, crystal structure and in vitro cytotoxic properties of a novel Schiff base derived from indole and biphenyl." Acta Crystallographica Section C Structural Chemistry 73, no. 7 (2017): 546–55. http://dx.doi.org/10.1107/s2053229617009044.

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A novel and potentially active dihydroorotate dehydrogenase (DHODH) inhibitor, namely 3-({(E)-[(E)-1-(biphenyl-4-yl)ethylidene]hydrazinylidene}methyl)-1H-indole (BEHI) acetonitrile disolvate, C23H19N3·2CH3CN, has been designed and synthesized. The structure of BEHI was characterized by elemental analysis, Q-TOF (quadrupole time-of-flight) MS, NMR, UV–Vis and single-crystal X-ray diffraction. The antitumour activity of the target molecule was evaluated by the MTT method. Results indicated that BEHI exhibited rather potent cytotoxic activity against human A549 (IC50 = 20.5 µM) and mouse breast 4T1 (IC50 = 18.5 µM) cancer cell lines. Meanwhile, to rationalize its potencies in the target, BEHI was docked into DHODH and the interactions with the active site residues were analyzed. Single-crystal structure analysis indicated that hydrogen bonds are present only between BEHI and acetonitrile solvent molecules in the asymmetric unit. The interplay of weak π–π stacking and weak C(N)—H...π interactions between neighbouring BEHI molecules play crucial roles in the formation of the final supramolecular frameworks.

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