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How neocarcerand Octacid4 self-assembles with guests into irreversible noncovalent complexes and what accelerates the assembly
Cram’s supramolecular capsule Octacid4 can irreversibly and noncovalently self-assemble with small-molecule guests at room temperature, but how they...
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Linear Supramolecular Polymer Driven by Br⋅⋅⋅Br and Br⋅⋅⋅H Non-bonding Interactions Based on Inclusion-Complex of Octabromo-Functionalized Pillar[a]rene
Co-crystal structure of inclusion complex based on macrocyclic host of octabromo-functionalized pillar[5]arene ( PilBr8 ) and guest 1-bromooctane ( OctBr ...
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TD-DFT investigation on anion recognition mechanism of anthraldehyde-based fluorescent thiosemicarbazone derivatives
The mechanism of host–guest interaction of receptors towards fluoride ion has been investigated using computational methods. To distinguish the...
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MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks
Metal–organic frameworks (MOFs), are porous crystalline structures comprising of metal ions or clusters intricately linked with organic entities,...
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Regulation and application of supramolecular gel with circularly polarized luminescence
Supermolecular gel is a three-dimensional network structure assembled by small molecules or polymers in solvents through non-covalent interaction....
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Biphen[n]arenes: Synthesis and Host–Guest Properties
The design and synthesis of new types of synthetic macrocyclic receptors with novel and intriguing structures is always a popular topic in...
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Fluoride-incorporated ionic clathrate hydrates
Ionic clathrate hydrates are promising materials for hydrate-based gas storage and separation processes. Here, we demonstrated that the hydroxide ion...
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Cyclodextrin-encapsulated new drug with promising anti-Trypanosoma cruzi activity
In the present study, a host–guest complex was obtained between a modified Chalcone (CHC) with anti T. cruzi activity and hydroxypropyl...
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GFN2-xTB study of the inclusion of thymol and carvacrol in β-cyclodextrin
Thymol and carvacrol belong to the class of terpenoids that usually contribute to the flavor, color, and development of plants, and their...
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Gamma-cyclodextrin functionalized silver nanoparticle-based colorimetric assay for the determination of metformin in pharmaceutical samples
Metformin hydrochloride (MET) (N,N-dimethylbiguanide) is an antidiabetic drug and widely used for treating worldwide disease, Type 2 diabetes. MET...
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Supramolecular Self-assembly Formed from Cucurbit[8]uril and p-Hydroxybenzoic Acid
T he binding behavior of cucurbit[8]uril(Q[8]) and p -hydroxybenzoic acid(p-HBA) has been investigated using 1 H NMR titration experiments, UV-Vis...
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Structure determination of clathrate hydrates formed from alcoholic guests with NH4F and H2O
The characteristic behavior of alcohol guest inclusions and interactions occurring within binary cyclobutanemethanol (CBM)+methanol (MeOH) and...
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Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study
Various undesirable side effects are frequently associated with isomers of chiral clinical agents. The separation of chiral medicines remains a...
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Unveiling the nature of interactions in the supramolecular complex of Cucurbit [7-8] uril with ascorbic acid, dopamine and uric acid for biosensing applications: a computational study
The selectivity and sensitivity in the detection of ascorbic acid, dopamine and uric acid is an open problem in the field of biosensing. The...
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Nanohybrids of atomically precise metal nanoclusters
Atomically precise metal nanoclusters (NCs) with molecule-like structures are emerging nanomaterials with fascinating chemical and physical...
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Azocalixarenes: a scaffold of universal excipients with high efficiency
Excipients are important components of pharmaceutical preparations that affect their quality, safety, and efficacy. Macrocyclic receptors are a...
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New Phosphorylated Hosts for the Design of New Supramolecular Assemblies
Development of chemistry around new phosphorylated hosts provides an interesting new area of investigations in the design of host-guest systems....
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Synthesis and experimental/theoretical evaluation of β-CD/MTX nanostructure for use in targeted drug delivery systems
Methotrexate is one of the most effective drugs commonly used to treat cancer. However, its use is limited due to low solubility, high toxicity, and...
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Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis
The proposed study concerns the inclusion complexation of dimethoate (DMT) in the β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. The...
