Difference in Guest Binding Capability between Cyclodextrins Having an Acetylamino Moiety at Primary- and Secondary-Hydroxyl Sides: The Effect of Ring Distortion

Heterocycles ◽  
1998 ◽  
Vol 49 (1) ◽  
pp. 469 ◽  
Author(s):  
Iwao Suzuki ◽  
Yoshinobu Sakurai ◽  
Koki Obata ◽  
Tetsuo Osa ◽  
Jun-ichi Anzai
Keyword(s):  
Secondary Hydroxyl ◽  
Guest Binding ◽  
Binding Capability ◽  
Ring Distortion

Extremely Promoted Guest Binding Ability of γ-Cyclodextrin Bearing a Pyrene Derivative on the Secondary Hydroxyl Side

1992 ◽  
Vol 21 (10) ◽  
pp. 2005-2008 ◽  
Author(s):  
Iwao Suzuki ◽  
Yoshinobu Sakurai ◽  
Masahiro Ohkubo ◽  
Akihiko Ueno ◽  
Tetsuo Osa
Keyword(s):  
Binding Ability ◽  
Secondary Hydroxyl ◽  
Guest Binding

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>

scholarly journals Front Cover: Allosteric Guest Binding in Chiral Zirconium(IV) Double Decker Porphyrin Cages (Eur. J. Org. Chem. 4/2021)

2021 ◽  
Vol 2021 (4) ◽  
pp. 512-512
Author(s):  
Jeroen P. J. Bruekers ◽  
Matthijs A. Hellinghuizen ◽  
Nicolas Vanthuyne ◽  
Paul Tinnemans ◽  
Pieter J. Gilissen ◽  
...  
Keyword(s):  
Front Cover ◽  
Double Decker ◽  
Guest Binding

Guest-Binding-Induced Interhetero Hosts Charge Transfer Crystallization: Selective Coloration of Commonly Used Organic Solvents

2021 ◽  
Vol 143 (3) ◽  
pp. 1553-1561
Author(s):  
Yan Mi ◽  
Jingyu Ma ◽  
Wenting Liang ◽  
Chao Xiao ◽  
Wanhua Wu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Organic Solvents ◽  
Guest Binding

4-Hydroxyestradiol improves mouse embryo quality, epidermal growth factor-binding capability in vitro and implantation rates

2020 ◽  
Author(s):  
Nuria Hernández ◽  
Marta López-Morató ◽  
Mario J Perianes ◽  
Soledad Sánchez-Mateos ◽  
Vanessa Casas-Rua ◽  
...  
Keyword(s):  
Growth Factor ◽  
Epidermal Growth Factor ◽  
Embryo Quality ◽  
Culture Media ◽  
Embryo Implantation ◽  
In Vivo Models ◽  
Endometrial Cells ◽  
Epidermal Growth ◽  
Binding Capability

Abstract Embryo implantation in the uterus is a critical step to achieve success following ART. Despite favorable uterine conditions, a great number of good quality embryos fail to implant, often for reasons that are unknown. Hence, improving the implantation potential of embryos is a subject of great interest. 4-Hydroxyestradiol (4-OH-E2), a metabolic product of estradiol produced by endometrial cells, plays a key role in endometrial–embryonic interactions that are necessary for implantation. Nonetheless, the effects of 4-OH-E2 on embryos obtained in vitro have not been yet described. This study was designed to determine whether culture media enriched in 4-OH-E2 could improve the quality and implantation rate of embryos obtained in vitro, using both in vitro and in vivo models. We also analyzed its effects on the epidermal growth factor (EGF)-binding capability of the embryos. Our results showed that the presence of 4-OH-E2 in the culture media of embryos during the morula to blastocyst transition increases embryo quality and attachment to endometrial cells in vitro. 4-OH-E2 can also improve viable pregnancy rates of mouse embryos produced in vitro, reaching success rates that are similar to those from embryos obtained directly from the uterus. 4-OH-E2 improved the embryos’ ability to bind EGF, which could be responsible for the increased embryo implantation potential observed. Therefore, our results strongly suggest that 4-OH-E2 is a strong candidate molecule to supplement human IVF culture media in order to improve embryo implantation. However, further research is required before these findings can be translated with efficacy and safety to fertility clinics.

Dependence of guest-binding ability on cavity shape of deformed cyclodextrins

1996 ◽  
Vol 37 (11) ◽  
pp. 1825-1828 ◽  
Author(s):  
Kahee Fujita ◽  
Yuji Okabe ◽  
Kazuko Ohta ◽  
Hatsuo Yamamura ◽  
Tsutomu Tahara ◽  
...  
Keyword(s):  
Binding Ability ◽  
Cavity Shape ◽  
Guest Binding
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