Metal-Coordination-Assisted Folding and Guest Binding in Helical Aromatic Oligoamide Molecular Capsules

2017 ◽  
Vol 56 (24) ◽  
pp. 6823-6827 ◽  
Author(s):  
Maxime Horeau ◽  
Guillaume Lautrette ◽  
Barbara Wicher ◽  
Virginie Blot ◽  
Jacques Lebreton ◽  
...  
Keyword(s):  
Metal Coordination ◽  
Molecular Capsules ◽  
Guest Binding

Metal-Coordination-Assisted Folding and Guest Binding in Helical Aromatic Oligoamide Molecular Capsules

2017 ◽  
Vol 129 (24) ◽  
pp. 6927-6931 ◽  
Author(s):  
Maxime Horeau ◽  
Guillaume Lautrette ◽  
Barbara Wicher ◽  
Virginie Blot ◽  
Jacques Lebreton ◽  
...  
Keyword(s):  
Metal Coordination ◽  
Molecular Capsules ◽  
Guest Binding

ChemInform Abstract: Molecular Capsules Derived from Resorcin[4]arenes by Metal-Coordination

ChemInform ◽  
2012 ◽  
Vol 43 (36) ◽  
pp. no-no
Author(s):  
Tobias Schroeder ◽  
Satya Narayan Sahu ◽  
Jochen Mattay
Keyword(s):  
Metal Coordination ◽  
Molecular Capsules

scholarly journals Xanthene[n]arenes: Exceptionally Large, Bowl-shaped Macrocyclic Building Blocks Suitable for Self-Assembly

2021 ◽  
Author(s):  
Jonathan Pfeuffer-Rooschüz ◽  
Alessandro Prescimone ◽  
Konrad Tiefenbacher
Keyword(s):  
Self Assembly ◽  
Building Blocks ◽  
The Novel ◽  
Supramolecular Systems ◽  
Binding Properties ◽  
Molecular Capsules ◽  
New Class ◽  
Guest Binding ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<div>A new class of macrocycles denoted as “xanthene[n]arenes” was synthesized. In contrast to most other macrocycles, they feature a rigid bowl-shape, required for the synthesis of cavitands and for the self-assembly to molecular capsules via non-covalent interactions. The derivatization potential of the novel macrocycles was demonstrated on the xanthene[3]arene scaffold. Beside a deep cavitand, a modified macrocycle was synthesized that self-assembles into a hydrogen-bonded tetrameric capsule. Both supramolecular systems display host-guest binding properties, demonstrating the potential of xanthene[n]arenes as a new set of macrocyclic building blocks.</div>

Synthesis, Guest Binding, and Metal Coordination of Functionalized Self-Folding Deep Cavitands

2015 ◽  
Vol 17 (6) ◽  
pp. 1497-1500 ◽  
Author(s):  
Magi Mettry ◽  
Melissa P. Moehlig ◽  
Richard J. Hooley
Keyword(s):  
Metal Coordination ◽  
Guest Binding

scholarly journals Xanthene[n]arenes: Exceptionally Large, Bowl-shaped Macrocyclic Building Blocks Suitable for Self-Assembly

2021 ◽  
Author(s):  
Jonathan Pfeuffer-Rooschüz ◽  
Alessandro Prescimone ◽  
Konrad Tiefenbacher
Keyword(s):  
Self Assembly ◽  
Building Blocks ◽  
The Novel ◽  
Supramolecular Systems ◽  
Binding Properties ◽  
Molecular Capsules ◽  
New Class ◽  
Guest Binding ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<div>A new class of macrocycles denoted as “xanthene[n]arenes” was synthesized. In contrast to most other macrocycles, they feature a rigid bowl-shape, required for the synthesis of cavitands and for the self-assembly to molecular capsules via non-covalent interactions. The derivatization potential of the novel macrocycles was demonstrated on the xanthene[3]arene scaffold. Beside a deep cavitand, a modified macrocycle was synthesized that self-assembles into a hydrogen-bonded tetrameric capsule. Both supramolecular systems display host-guest binding properties, demonstrating the potential of xanthene[n]arenes as a new set of macrocyclic building blocks.</div>

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

2020 ◽  
Author(s):  
Zhaoxi Sun
Keyword(s):  
Free Energy ◽  
Computational Modelling ◽  
Free Energy Calculations ◽  
Energy Estimates ◽  
Binding Affinities ◽  
Spherical Coordinates ◽  
Collective Variables ◽  
Guest Binding ◽  
Starting Point ◽  
Sampl Challenge

Host-guest binding remains a major challenge in modern computational modelling. The newest 7<sup>th</sup> statistical assessment of the modeling of proteins and ligands (SAMPL) challenge contains a new series of host-guest systems. The TrimerTrip host binds to 16 structurally diverse guests. Previously, we have successfully employed the spherical coordinates as the collective variables coupled with the enhanced sampling technique metadynamics to enhance the sampling of the binding/unbinding event, search for possible binding poses and predict the binding affinities in all three host-guest binding cases of the 6<sup>th</sup> SAMPL challenge. In this work, we employed the same protocol to investigate the TrimerTrip host in the SAMPL7 challenge. As no binding pose is provided by the SAMPL7 host, our simulations initiate from randomly selected configurations and are proceeded long enough to obtain converged free energy estimates and search for possible binding poses. The predicted binding affinities are in good agreement with the experimental reference, and the obtained binding poses serve as a nice starting point for end-point or alchemical free energy calculations.

Cambiarenes: Single-Step Synthesis and Anion Binding of a Clip- Shaped Macrocycle with a Redox-Active Core

2019 ◽  
Author(s):  
Riley J. Petersen ◽  
Brett J. Rozeboom ◽  
Shalisa Oburn ◽  
Nolan Blythe ◽  
Tanner Rathje ◽  
...  
Keyword(s):  
Electron Density ◽  
Single Step ◽  
Anion Binding ◽  
Host Molecule ◽  
Selective Binding ◽  
The Core ◽  
Redox Active ◽  
Active Core ◽  
Guest Binding

<div>We report the synthesis of a novel macrocyclic host molecule that forms in a single step from commercially available starting materials. The core of the macrocycle backbone possesses two quinone rings and, thus, is redox-active. Host-guest binding involving the clip-shaped cavity indicates selective binding of pyridine <i>N</i>-oxides based of the electron density of and steric bulk of the anionic oxygen.</div>

‘Molecular capsules’ based on p-sulfonatocalix[6]arene shrouding two tetraphenylphosphonium cations

2005 ◽  
pp. 1962-1964 ◽  
Author(s):  
Mohamed Makha ◽  
Colin L. Raston ◽  
Alexandre N. Sobolev ◽  
Allan H. White
Keyword(s):  
Molecular Capsules
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