De Novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests

Bryantsev, Vyacheslav S.; Hay, Benjamin P.

doi:10.1021/ja056699w

Cited by 82 publications

(52 citation statements)

References 66 publications

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“…This program follows a similar approach to the CAVEAT-based design in that the user defines the choice of functionality to bind the guest and their position relative to the guest. HostDesigner screens a library of potential linker structures to identify those suitable for connecting the receptor functionality in the desired orientation [5,18,[36][37][38][39][40]. This program also evaluates other design characteristics that must be performed in a more manual fashion with CAVEAT.…”

Section: Hostdesigner-a Program For Receptor Designmentioning

confidence: 99%

“…Bis-urea hosts were designed to bind perchlorate ion with the expectation that the same hosts should bind the other tetrahedral oxoanions, phosphate and sulfate [39]. Fragments were built based on the three possible configurations of the N -methylurea complex with perchlorate: syn-edge (49), anti-edge, and syn-vertex.…”

Section: Additional Applications Of Hostdesignermentioning

confidence: 99%

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Scaffold Design Using Computational Chemistry

Drueckhammer

2011

Chemosensors

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Section: Hostdesigner-a Program For Receptor Designmentioning

confidence: 99%

Section: Additional Applications Of Hostdesignermentioning

confidence: 99%

Scaffold Design Using Computational Chemistry

Drueckhammer

2011

Chemosensors

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“…Generally, the non-covalent interactions between the receptor and the anion comprise the electrostatic interaction, hydrogen bonds [28 -32] (Scheme 11), dimension complementary, anion-π interaction [33], hydrophobic effect and/or combination of these interactions [34]. In order to obtain a stronger binding affinity with the anions, the receptor should be well pre-organized, that is, the binding sites of the anion receptor should be structurally organized to complement the anions [27,35].…”

Section: Non-covalent Interactionsmentioning

confidence: 99%

“…By forming a complex with the anions, the chemical shift (δ) of some protons of the FcDs changes, which can be detected by NMR technique [11,25,35,36]. The value of the NMR shift ( δ) reflects the binding strength with the anion and the association constants can be calculated through the EQNMR model [40].…”

Section: Nmrmentioning

confidence: 99%

Recent progress in synthesis of ferrocenyl dendrimers and their application in anion recognition

Deng

Wang

Dong

2007

Designed Monomers and Polymers

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Abstract-Anion recognition has attracted increasing attention due to the importance in biology and environment protection. Ferrocenyl dendrimers represent a type of novel competitive candidate for anion recognition owing to the combination of merits with ferrocene and dendrimer. This review focuses on recent progress in synthesis of ferrocenyl dendrimers and their application in anion recognition.

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“…To achieve this goal, we intend to use our in-house de novo design software, HostDesigner (Hay and Firman 2002;Hay et al 2005;Bryantsev and Hay 2006) to search for appropriate linkages. The approach requires knowledge of the 3-D structure of the Kläui ligand and its metal complexes, which will be used to construct input files for this search.…”

Section: Approachmentioning

confidence: 99%

Selective Media for Actinide Collection and Pre-Concentration: Results of FY 2006 Studies

Lumetta¹,

Addleman²,

Hay³

et al. 2006

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SummaryIn this work, we have investigated new materials for potential use in automated radiochemical separations. The work can be divided into three primary tasks: 1) synthesis of new ligands with high affinity for actinide ions, 2) evaluation of new materials for actinide ion affinity, and 3) computational design of advanced ligand architectures for highly selective binding of actinide ions. Ligand SynthesisWork was conducted on synthesizing Kläui ligand derivatives containing functionalized pendant groups on the cyclopentadienyl ring. The functionalized pendent groups would allow these ligands to be attached to organic and inorganic solid supports. This work focused on synthesizing the compound Na[Cp′Co{PO(OC 2 H 5 ) 2 } 3 ], where Cp′= C 5 H 4 C(O)OCH 3 . Synthesizing this compound is feasible, but the method used in FY 2006 produced an impure material. A modified synthetic scheme has been developed and will be pursued in FY 2007.Work was also initiated on synthesizing bicyclic diamides functionalized for binding to polymeric resins or other surfaces. Researchers at the University of Oregon are collaborators in this work. To date, this effort has focused on synthesizing and characterizing a symmetrically substituted bicyclic diamide ligand with the -COOH functionality. Again, this synthetic effort will continue into FY 2007. Separations Material EvaluationWork was conducted in FY 2006 to provide a more extensive set of data on the selectivity and affinity of extraction chromatography resins prepared by sorption of Kläui ligand onto an inert macroreticular polymeric support. Consistent with previous observations, it was found that these materials strongly bind tetravalent actinides. These materials also adsorb trivalent actinides at low nitric acid concentrations, but the affinity for the trivalent actinides decreases with increasing nitric acid concentration. These materials have relatively low affinity for U(VI), but they do sorb U(VI) to a greater extent than Am(III) at [HNO 3 ] > 0.3 M. Preliminary results suggest that the Kläui resins can separate Pu(IV) from sample solutions containing high concentrations of competing ions. Conceptual protocols for recovery of the Pu from the resin for subsequent analysis have been proposed, but further work is needed to perfect these techniques. Work on this subject will be continued in FY 2007. Automated laboratory equipment (in conjunction with Task 3 of the NA-22 Automation Project) will be used in FY 2007 to improve the efficiency of these experiments.The sorption of actinide ions on self-assembled monolayer on mesoporous supports materials containing diphosphonate groups was also investigated. These materials also showed a very high affinity for tetravalent actinides, and they also sorbed U(VI) fairly strongly.

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De Novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests

Cited by 82 publications

References 66 publications

Scaffold Design Using Computational Chemistry

Scaffold Design Using Computational Chemistry

Recent progress in synthesis of ferrocenyl dendrimers and their application in anion recognition

Selective Media for Actinide Collection and Pre-Concentration: Results of FY 2006 Studies

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