Functional Binary Micropattern of Hyperbranched Poly(ether amine) (hPEA-AN) Network and Poly(ether amine) (PEA) Brush for Recognition of Guest Molecules

2012 ◽  
Vol 13 (2) ◽  
pp. 535-541 ◽  
Author(s):  
Xiaolu Ye ◽  
Xuesong Jiang ◽  
Bing Yu ◽  
Jie Yin ◽  
Philipp Vana
Keyword(s):  
Guest Molecules ◽  
Hyperbranched Poly

Supramolecular Networks of Hyperbranched Poly(ether amine) (hPEA) Nanogel/Chitosan (CS) for the Selective Adsorption and Separation of Guest Molecules

2015 ◽  
Vol 48 (7) ◽  
pp. 2022-2029 ◽  
Author(s):  
Jin Li ◽  
Zhilong Su ◽  
Hongjie Xu ◽  
Xiaodong Ma ◽  
Jie Yin ◽  
...  
Keyword(s):  
Selective Adsorption ◽  
Guest Molecules ◽  
Hyperbranched Poly ◽  
Supramolecular Networks

Tuning the configuration of the flexible metal–alkene-framework affords pure cycloisomers in solid state photodimerization

2021 ◽  
Author(s):  
Yong Wang ◽  
Meng-Fan Wang ◽  
David James Young ◽  
Hua Zhu ◽  
Fei-Long Hu ◽  
...  
Keyword(s):  
Solid State ◽  
Cycloaddition Reaction ◽  
Guest Molecules ◽  
Flexible Metal

The bulkiness of the guest molecules influences the conformations of the ligand and the final outcomes of the cycloaddition reaction.

Synthesis and Structure of a Clathrated Two-Dimensional Metal-Organic Framework: [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2·H2O (L = Bis(1-pyrazinylethylidene)hydrazine)

2008 ◽  
Vol 73 (1) ◽  
pp. 24-31
Author(s):  
Dayu Wu ◽  
Genhua Wu ◽  
Wei Huang ◽  
Zhuqing Wang
Keyword(s):  
Metal Organic Framework ◽  
Channel Structure ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Square Planar ◽  
Metal Organic ◽  
Aqueous Meoh ◽  
Organic Framework

The compound [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2 was obtained by the reaction of Cd(ClO4)2, bis(1-pyrazinylethylidene)hydrazine (L) and 4,4'-bipyridine in aqueous MeOH. Single-crystal X-ray diffraction has revealed its two-dimensional metal-organic framework. The 2-D layers superpose on each other, giving a channel structure. The square planar grids consist of two pairs of shared edges with Cd(II) ion and a 4,4'-bipyridine molecule each vertex and side, respectively. The square cavity has a dimension of 11.817 × 11.781 Å. Two guest molecules of bis(1-pyrazinylethylidene)hydrazine are clathrated in every hydrophobic host cavity, being further stabilized by π-π stacking and hydrogen bonding. The results suggest that the hydrazine molecules present in the network serve as structure-directing templates in the formation of crystal structures.

Effect of Benzene Derivatives as Guest Molecules on Semiconductor Properties of MOF‐199

2021 ◽  
Vol 6 (3) ◽  
pp. 425-429
Author(s):  
Haleemathul Zahadiya ◽  
Ruwan P. Wijesundera ◽  
Champika V. Hettiarachchi ◽  
Ishanie R. Perera
Keyword(s):  
Benzene Derivatives ◽  
Guest Molecules ◽  
Semiconductor Properties

scholarly journals Biotin-Containing Third Generation Glucoheptoamidated Polyamidoamine Dendrimer for 5-Aminolevulinic Acid Delivery System

2021 ◽  
Vol 22 (4) ◽  
pp. 1982 ◽  
Author(s):  
Aleksandra Kaczorowska ◽  
Małgorzata Malinga-Drozd ◽  
Wojciech Kałas ◽  
Marta Kopaczyńska ◽  
Stanisław Wołowiec ◽  
...  
Keyword(s):  
Reactive Oxygen Species ◽  
Aminolevulinic Acid ◽  
Reactive Oxygen ◽  
Pamam Dendrimer ◽  
Variable Number ◽  
Amide Bond ◽  
Oxygen Species ◽  
Nmr Spectrum ◽  
Guest Molecules ◽  
Amine Groups

Polyamidoamine PAMAM dendrimer generation 3 (G3) was modified by attachment of biotin via amide bond and glucoheptoamidated by addition of α-D-glucoheptono-1,4-lacton to obtain a series of conjugates with a variable number of biotin residues. The composition of conjugates was determined by detailed 1-D and 2-D NMR spectroscopy to reveal the number of biotin residues, which were 1, 2, 4, 6, or 8, while the number of glucoheptoamide residues substituted most of the remaining primary amine groups of PAMAM G3. The conjugates were then used as host molecules to encapsulate the 5-aminolevulinic acid. The solubility of 5-aminolevulinic acid increased twice in the presence of the 5-mM guest in water. The interaction between host and guest was accompanied by deprotonation of the carboxylic group of 5-aminolevulinic acid and proton transfer into internal ternary nitrogen atoms of the guest as evidenced by a characteristic chemical shift of resonances in the 1H NMR spectrum of associates. The guest molecules were most likely encapsulated inside inner shell voids of the host. The number of guest molecules depended on the number of biotin residues of the host, which was 15 for non-biotin-containing glucoheptoamidated G3 down to 6 for glucoheptoamidated G3 with 8 biotin residues on the host surface. The encapsulates were not cytotoxic against Caco-2 cells up to 200-µM concentration in the dark. All encapsulates were able to deliver 5-aminolevulinic acid to cells but aqueous encapsulates were more active in this regard. Simultaneously, the reactive oxygen species were detected by staining with H2DCFDA in Caco-2 cells incubated with encapsulates. The amount of PpIX was sufficient for induction of reactive oxygen species upon 30-s illumination with a 655-nm laser beam.

scholarly journals Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge

2021 ◽  
Vol 35 (2) ◽  
pp. 209-222
Author(s):  
Dylan Serillon ◽  
Carles Bo ◽  
Xavier Barril
Keyword(s):  
Degrees Of Freedom ◽  
Binding Free Energy ◽  
Binding Mode ◽  
Specific System ◽  
New Host ◽  
Guest Molecules ◽  
Host Guest Complex ◽  
Automatic Methods ◽  
Material Sciences ◽  
Fundamental Direction

AbstractThe design of new host–guest complexes represents a fundamental challenge in supramolecular chemistry. At the same time, it opens new opportunities in material sciences or biotechnological applications. A computational tool capable of automatically predicting the binding free energy of any host–guest complex would be a great aid in the design of new host systems, or to identify new guest molecules for a given host. We aim to build such a platform and have used the SAMPL7 challenge to test several methods and design a specific computational pipeline. Predictions will be based on machine learning (when previous knowledge is available) or a physics-based method (otherwise). The formerly delivered predictions with an RMSE of 1.67 kcal/mol but will require further work to identify when a specific system is outside of the scope of the model. The latter is combines the semiempirical GFN2B functional, with docking, molecular mechanics, and molecular dynamics. Correct predictions (RMSE of 1.45 kcal/mol) are contingent on the identification of the correct binding mode, which can be very challenging for host–guest systems with a large number of degrees of freedom. Participation in the blind SAMPL7 challenge provided fundamental direction to the project. More advanced versions of the pipeline will be tested against future SAMPL challenges.

scholarly journals A Reversed-phase HPLC Study of the Complexation of Benzene Derivatives Guest Molecules with 5,17-bis(N-Tolyliminomethyl)-25,27-dipropoxycalix[4]arene in Acetonitrile–Water Solution

1999 ◽  
Vol 23 (1) ◽  
pp. 60-61
Author(s):  
O. I. Kalchenko ◽  
A. V. Solovyov ◽  
J. Lipkowski ◽  
V. I. Kalchenko
Keyword(s):  
Stability Constants ◽  
Water Solution ◽  
Reversed Phase ◽  
Benzene Derivatives ◽  
Reversed Phase Hplc ◽  
Guest Molecules ◽  
Hplc Study

Stability constants of the host–guest complexes of 5,17-bis( N-tolyliminomethyl)-25,27-dipropoxycalix[4]arene with benzene derivatives were determined by reversed-phase HPLC in acetonitrile–water solution.

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