Design, synthesis, and comparison of crystal, solution, and calculated structures within a new family of cavitands

1988 ◽  
pp. 407 ◽  
Author(s):  
Donald J. Cram ◽  
Jean Weiss ◽  
Roger C. Helgeson ◽  
Carolyn B. Knobler ◽  
Andrea E. Dorigo ◽  
...  
Keyword(s):  
Design Synthesis ◽  
New Family

A new family of heavy transition metal coordination compounds and its application, I. Design, synthesis and characterization of volatile organohafnium precursors

1995 ◽  
Vol 9 (3) ◽  
pp. 259-266 ◽  
Author(s):  
Andrei V. Grafov ◽  
Eugene A. Mazurenko ◽  
Giovanni A. Battiston ◽  
Pierino Zanella ◽  
Francesco Tisato ◽  
...  
Keyword(s):  
Transition Metal ◽  
Coordination Compounds ◽  
Metal Coordination ◽  
Synthesis And Characterization ◽  
Design Synthesis ◽  
New Family

scholarly journals Tunable Hydrophobicity in DNA Micelles: Design, Synthesis, and Characterization of a New Family of DNA Amphiphiles

2010 ◽  
Vol 16 (43) ◽  
pp. 12852-12859 ◽  
Author(s):  
Milena Anaya ◽  
Minseok Kwak ◽  
Andrew J. Musser ◽  
Klaus Müllen ◽  
Andreas Herrmann
Keyword(s):  
Synthesis And Characterization ◽  
Design Synthesis ◽  
New Family

scholarly journals 5-(Indol-2-yl)pyrazolo[3,4-b]pyridines as a New Family of TASK-3 Channel Blockers: A Pharmacophore-Based Regioselective Synthesis

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 3897
Author(s):  
David Ramírez ◽  
Melissa Mejia-Gutierrez ◽  
Braulio Insuasty ◽  
Susanne Rinné ◽  
Aytug K. Kiper ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Rational Design ◽  
Experimental Studies ◽  
Input Resistance ◽  
Cell Types ◽  
Imaging Plate ◽  
Channel Blockers ◽  
Design Synthesis ◽  
New Family ◽  
Channel Inhibition

TASK channels belong to the two-pore-domain potassium (K2P) channels subfamily. These channels modulate cellular excitability, input resistance, and response to synaptic stimulation. TASK-channel inhibition led to membrane depolarization. TASK-3 is expressed in different cancer cell types and neurons. Thus, the discovery of novel TASK-3 inhibitors makes these bioactive compounds very appealing to explore new cancer and neurological therapies. TASK-3 channel blockers are very limited to date, and only a few heterofused compounds have been reported in the literature. In this article, we combined a pharmacophore hypothesis with molecular docking to address for the first time the rational design, synthesis, and evaluation of 5-(indol-2-yl)pyrazolo[3,4-b]pyridines as a novel family of human TASK-3 channel blockers. Representative compounds of the synthesized library were assessed against TASK-3 using Fluorometric imaging plate reader—Membrane Potential assay (FMP). Inhibitory properties were validated using two-electrode voltage-clamp (TEVC) methods. We identified one active hit compound (MM-3b) with our systematic pipeline, exhibiting an IC50 ≈ 30 μM. Molecular docking models suggest that compound MM-3b binds to TASK-3 at the bottom of the selectivity filter in the central cavity, similar to other described TASK-3 blockers such as A1899 and PK-THPP. Our in silico and experimental studies provide a new tool to predict and design novel TASK-3 channel blockers.

scholarly journals Structure–activity relationship for the solid state emission of a new family of “push–pull” π-extended chromophores

2017 ◽  
Vol 196 ◽  
pp. 143-161 ◽  
Author(s):  
Andrea Nitti ◽  
Francesca Villafiorita-Monteleone ◽  
Aurora Pacini ◽  
Chiara Botta ◽  
Tersilla Virgili ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Optical Properties ◽  
Solid State ◽  
Substituted Benzenes ◽  
Design Synthesis ◽  
Structure Building ◽  
New Family ◽  
Structure Activity ◽  
Comprehensive Picture ◽  
Cyano Groups

We report the design, synthesis, molecular optical properties, and solid state emissive behaviour of a series of novel compounds, which, similar to the archetypal AIE luminogen tetraphenylethene, are formed of a central olefin stator and decorated with either three or four rotors. These rotors, being either electron-rich substituted benzenes, or electron-withdrawing functional groups (esters, ketones, cyano groups) confer a “push–pull” character to the overall molecular structure. Building on both new and already published contributions, a comprehensive picture of the properties and the potential of these compounds is provided.

Abstract 4779: In silico design, synthesis and evaluation of a new family of C1-substituted pyrrolobenzodiazepines (PBDs)

2016 ◽  
Author(s):  
Paul J. M. Jackson ◽  
George Procopiou ◽  
Nicolas Veillard ◽  
Julia Mantaj ◽  
K Miraz Rahman ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
In Silico Design ◽  
New Family

ChemInform Abstract: Design, Synthesis, and Comparison of Crystal, Solution, and Calculated Structures within a New Family of Cavitands.

ChemInform ◽  
1988 ◽  
Vol 19 (35) ◽  
Author(s):  
D. J. CRAM ◽  
J. WEISS ◽  
R. C. HELGESON ◽  
C. B. KNOBLER ◽  
A. E. DORIGO ◽  
...  
Keyword(s):  
Design Synthesis ◽  
New Family

scholarly journals Design, Synthesis, Binding and Docking-Based 3D-QSAR Studies of 2-Pyridylbenzimidazoles—A New Family of High Affinity CB1 Cannabinoid Ligands

Molecules ◽  
2013 ◽  
Vol 18 (4) ◽  
pp. 3972-4001 ◽  
Author(s):  
Jaime Mella-Raipán ◽  
Carlos Lagos ◽  
Gonzalo Recabarren-Gajardo ◽  
Christian Espinosa-Bustos ◽  
Javier Romero-Parra ◽  
...  
Keyword(s):  
3D Qsar ◽  
Design Synthesis ◽  
Qsar Studies ◽  
High Affinity ◽  
New Family

scholarly journals Order–Disorder Transition of a Rigid Cage Cation Embedded in a Cubic Perovskite

2021 ◽  
Author(s):  
Zhifang Shi ◽  
Zheng Fang ◽  
Jingshu Wu ◽  
Yi Chen ◽  
Qixi Mi
Keyword(s):  
Organic Cation ◽  
Driving Forces ◽  
Molecular Reorientation ◽  
Design Synthesis ◽  
Disorder Transition ◽  
New Family ◽  
Nmr Crystallography ◽  
Inorganic Framework ◽  
Abrupt Rise ◽  
And Calorimetry

Abstract The structure and properties of organic–inorganic hybrid perovskites are impacted by the order–disorder transition, whose driving forces from the organic cation and the inorganic framework cannot easily be disentangled. Herein, we report the design, synthesis and properties of a cage-in-framework perovskite AthMn(N3)3, where Ath+ is an organic cation 4-azatricyclo[2.2.1.02,6]heptanium. Ath+ features a rigid and spheroidal profile, such that its molecular reorientation does not alter the cubic lattice symmetry of the Mn(N3)3− host framework. This pure order–disorder transition is well characterized by NMR, crystallography, and calorimetry, and associated with the realignment of Ath+ dipole from antiferroelectric to paraelectric. As a result, an abrupt rise in the dielectric constant was observed during the transition. Our work introduces a new family of perovskite structures and provides direct insights to the order–disorder transition of hybrid materials.

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