Dynamic Combinatorial Chemistry. In Drug Discovery, Bioorganic Chemistry, and Materials Science. Herausgegeben von Benjamin L. Miller.

2010 ◽  
Vol 122 (24) ◽  
pp. 4103-4103
Author(s):  
Andrew J. Wilson
Keyword(s):  
Bioorganic Chemistry ◽  
Drug Discovery ◽  
Combinatorial Chemistry ◽  
Materials Science ◽  
Dynamic Combinatorial Chemistry

scholarly journals Hit-Optimization Using Target-Directed Dynamic Combinatorial Chemistry: Development of Inhibitors of the Anti-Infective Target 1-Deoxy-D-Xylulose-5-Phosphate Synthase

2020 ◽  
Author(s):  
Ravindra P. Jumde ◽  
Melissa Guardigni ◽  
Robin M. Gierse ◽  
Alaa Alhayek ◽  
Di Zhu ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Combinatorial Chemistry ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Biological Targets ◽  
Dynamic Combinatorial Chemistry ◽  
Structure Activity ◽  
Chemistry Development ◽  
Relationship Of ◽  
Phosphate Synthase

<p>Target-directed dynamic combinatorial chemistry (tdDCC) enables the identification, as well as optimization of ligands for un(der)explored targets such as the anti-infective target 1‑deoxy‑d‑xylulose-5-phosphate synthase (DXS). We report the unprecedented use of tdDCC to first identify and subsequently optimize inhibitors of the anti-infective target DXS. Using tdDCC, we were able to generate acylhydrazone-based inhibitors for DXS. The tailored tdDCC runs also provided insights into the structure–activity relationship of this novel class of DXS inhibitors. This approach holds the potential to expedite the drug discovery process and could be generally applied to a range of biological targets.</p>

scholarly journals Hit-Optimization Using Target-Directed Dynamic Combinatorial Chemistry: Development of Inhibitors of the Anti-Infective Target 1-Deoxy-D-Xylulose-5-Phosphate Synthase

2020 ◽  
Author(s):  
Ravindra P. Jumde ◽  
Melissa Guardigni ◽  
Robin M. Gierse ◽  
Alaa Alhayek ◽  
Di Zhu ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Combinatorial Chemistry ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Biological Targets ◽  
Dynamic Combinatorial Chemistry ◽  
Structure Activity ◽  
Chemistry Development ◽  
Relationship Of ◽  
Phosphate Synthase

<p>Target-directed dynamic combinatorial chemistry (tdDCC) enables the identification, as well as optimization of ligands for un(der)explored targets such as the anti-infective target 1‑deoxy‑d‑xylulose-5-phosphate synthase (DXS). We report the unprecedented use of tdDCC to first identify and subsequently optimize inhibitors of the anti-infective target DXS. Using tdDCC, we were able to generate acylhydrazone-based inhibitors for DXS. The tailored tdDCC runs also provided insights into the structure–activity relationship of this novel class of DXS inhibitors. This approach holds the potential to expedite the drug discovery process and could be generally applied to a range of biological targets.</p>

Formation and Trapping of the Thermodynamically Unfavoured Inverted-Hemicucurbit[6]uril

2019 ◽  
Author(s):  
Elena Prigorchenko ◽  
Sandra Kaabel ◽  
Triin Narva ◽  
Anastassia Baškir ◽  
Maria Fomitšenko ◽  
...  
Keyword(s):  
Complex Formation ◽  
Combinatorial Chemistry ◽  
Trifluoroacetic Acid ◽  
Chloride Anion ◽  
Binding Affinities ◽  
Dynamic Covalent Chemistry ◽  
Reaction Selectivity ◽  
Low Concentration ◽  
Dynamic Combinatorial Chemistry ◽  
First Time

Amplification of a thermodynamically unfavoured macrocyclic product through the directed shift of the equilibrium between dynamic covalent chemistry library members is difficult to achieve. We show for the first time that during condensation of formaldehyde and <i>cis</i>-<i>N,N'</i>-cyclohexa-1,2-diylurea formation of <i>inverted-cis</i>-cyclohexanohemicucurbit[6]uril (<i>i-cis</i>-cycHC[6]) can be induced at the expense of thermodynamically favoured <i>cis</i>-cyclohexanohemicucurbit[6]uril (<i>cis</i>-cycHC[6]). The formation of <i>i-cis-</i>cycHC[6] is enhanced in low concentration of the templating chloride anion and suppressed in excess of this template. We found that reaction selectivity is governed by the solution-based template-aided dynamic combinatorial chemistry and continuous removal of the formed cycHC[6] macrocycles from the equilibrating solution by precipitation. Notably, the <i>i-cis</i>-cycHC[6] was isolated with 33% yield. Different binding affinities of three diastereomeric <i>i-cis</i>-, <i>cis</i>-cycHC[6] and their chiral isomer (<i>R,R</i>)-cycHC[6] for trifluoroacetic acid demonstrate the influence of macrocycle geometry on complex formation.

SOMOphilic Alkynylation Using Acetylenic Sulfones as Functional Reagents

2021 ◽  
Author(s):  
Danhua Ge ◽  
Xin Wang ◽  
Xue-Qiang Chu
Keyword(s):  
Drug Discovery ◽  
Organic Synthesis ◽  
Materials Science ◽  
Polymer Chemistry ◽  
The Past ◽  
Acetylenic Sulfones

The past decades have witnessed a boom in alkynylation mainly owing to the importance of alkynyl-containing molecules in organic synthesis, drug discovery, polymer chemistry, and materials science. Besides conventional strategies,...

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