scholarly journals Rational Ligand Design for U(VI) and Pu(IV)

2009 ◽  
Author(s):  
Geza Szigethy
Keyword(s):  
Ligand Design ◽  
Rational Ligand Design

The effect of amino substituents on the interactions of quinazolone derivatives with c-KIT G-quadruplex: insight from molecular dynamics simulation study for rational design of ligands

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 76642-76650 ◽  
Author(s):  
Kiana Gholamjani Moghaddam ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Rational Design ◽  
Ligand Design ◽  
Dynamics Simulation ◽  
Rational Ligand Design ◽  
G Quadruplex ◽  
Ligand Interactions ◽  
Insight Into

Our study provides insight into the effect of different substituents on the G-quadruplex–ligand interactions which helps us rational ligand design.

Thermodynamic Dissection of the Binding Energetics of Proline-rich Peptides to the Abl-SH3 Domain: Implications for Rational Ligand Design

2004 ◽  
Vol 336 (2) ◽  
pp. 527-537 ◽  
Author(s):  
Andrés Palencia ◽  
Eva S. Cobos ◽  
Pedro L. Mateo ◽  
Jose C. Martı́nez ◽  
Irene Luque
Keyword(s):  
Ligand Design ◽  
Sh3 Domain ◽  
Rational Ligand Design ◽  
Binding Energetics

3,3′-Di(pyrazinamoyl)-2,2′-bipyridine: rational ligand design for the self-assembly of a 1-D coordination polymer

2015 ◽  
Vol 44 (4) ◽  
pp. 1866-1874 ◽  
Author(s):  
Nicholas J. Hurley ◽  
Jeremy M. Rawson ◽  
Melanie Pilkington
Keyword(s):  
Coordination Polymer ◽  
Self Assembly ◽  
Ligand Design ◽  
The Self ◽  
Polydentate Ligand ◽  
Binding Domains ◽  
1D Coordination Polymer ◽  
Rational Ligand Design

A new pyrazine functionalized polydentate ligand with distinct binding domains facilitates the self-assembly of a unique paddlewheel bridged 1D coordination polymer of formula {[Cu3(L3)2(Cl)2(OAc)6]·2H2O·2MeOH}n that has been structurally and magnetically characterized.

scholarly journals Silver-Catalyzed Enantioselective Propargylic C–H Bond Amination Through Rational Ligand Design

2020 ◽  
Author(s):  
minsoo ju ◽  
Emily Zerull ◽  
Jessica Roberts ◽  
Minxue Huang ◽  
Jennifer Schomaker
Keyword(s):  
Density Functional ◽  
Ligand Design ◽  
Building Blocks ◽  
Hydrogen Atom Transfer ◽  
Enantioselective Synthesis ◽  
Functional Theory ◽  
Nitrene Transfer ◽  
Structure Activity ◽  
Rational Ligand Design ◽  
Sar Analysis

Asymmetric C–H amination via nitrene transfer (NT) is a powerful tool for the preparation of enantioenriched amine building blocks from abundant C–H bonds. Herein, we report a highly regio- and enantioselective synthesis of -alkynyl -amino alcohol motifs via a silver-catalyzed propargylic C–H amination. The protocol was enabled by development of a new bis(oxazoline) (BOX) ligand through a rapid structure-activity relationship (SAR) analysis. The method utilizes readily accessible carbamate ester substrates bearing -propargylic C–H bonds and furnishes versatile products in good yields and with excellent enantioselectivity (90–99% ee). A putative Ag–nitrene intermediate is proposed to undergo an enantiodetermining hydrogen-atom transfer (HAT) during the C–H amination event. Density functional theory (DFT) calculations were performed to investigate the origin of enantioselectivity in the HAT step.

scholarly journals Silver-Catalyzed Enantioselective Propargylic C–H Bond Amination Through Rational Ligand Design

2020 ◽  
Author(s):  
minsoo ju ◽  
Emily Zerull ◽  
Jessica Roberts ◽  
Minxue Huang ◽  
Jennifer Schomaker
Keyword(s):  
Density Functional ◽  
Ligand Design ◽  
Building Blocks ◽  
Hydrogen Atom Transfer ◽  
Enantioselective Synthesis ◽  
Functional Theory ◽  
Nitrene Transfer ◽  
Structure Activity ◽  
Rational Ligand Design ◽  
Sar Analysis

Asymmetric C–H amination via nitrene transfer (NT) is a powerful tool for the preparation of enantioenriched amine building blocks from abundant C–H bonds. Herein, we report a highly regio- and enantioselective synthesis of -alkynyl -amino alcohol motifs via a silver-catalyzed propargylic C–H amination. The protocol was enabled by development of a new bis(oxazoline) (BOX) ligand through a rapid structure-activity relationship (SAR) analysis. The method utilizes readily accessible carbamate ester substrates bearing -propargylic C–H bonds and furnishes versatile products in good yields and with excellent enantioselectivity (90–99% ee). A putative Ag–nitrene intermediate is proposed to undergo an enantiodetermining hydrogen-atom transfer (HAT) during the C–H amination event. Density functional theory (DFT) calculations were performed to investigate the origin of enantioselectivity in the HAT step.

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