Novel functionalized pyridine-containing DTPA-like ligand. Synthesis, computational studies and characterization of the corresponding GdIII complex

2007 ◽  
Vol 5 (15) ◽  
pp. 2441 ◽  
Author(s):  
Roberto Artali ◽  
Mauro Botta ◽  
Camilla Cavallotti ◽  
Giovanni B. Giovenzana ◽  
Giovanni Palmisano ◽  
...  
Keyword(s):  
Computational Studies ◽  
Functionalized Pyridine ◽  
Ligand Synthesis

Characterization of new PPARγ agonists: Benzimidazole derivatives—importance of positions 5 and 6, and computational studies on the binding mode

2010 ◽  
Vol 18 (16) ◽  
pp. 5885-5895 ◽  
Author(s):  
Matthias Goebel ◽  
Gerhard Wolber ◽  
Patrick Markt ◽  
Bart Staels ◽  
Thomas Unger ◽  
...  
Keyword(s):  
Binding Mode ◽  
Benzimidazole Derivatives ◽  
Computational Studies ◽  
Pparγ Agonists

scholarly journals Glycan remodeled erythrocytes facilitate antigenic characterization of recent A/H3N2 influenza viruses

2020 ◽  
Author(s):  
Frederik Broszeit ◽  
Rosanne J. van Beek ◽  
Luca Unione ◽  
Theo M. Bestebroer ◽  
Digantkumar Chapla ◽  
...  
Keyword(s):  
Influenza Viruses ◽  
Side Chain ◽  
Computational Studies ◽  
Receptor Binding Site ◽  
Adaptive Mutations ◽  
Antibody Recognition ◽  
Antigenic Characterization ◽  
H3n2 Influenza ◽  
Human Receptor

AbstractDuring circulation in humans and natural selection to escape antibody recognition for decades, A/H3N2 influenza viruses emerged with altered receptor specificities. These viruses lost the ability to agglutinate erythrocytes critical for antigenic characterization and give low yields and acquire adaptive mutations when cultured in eggs and cells, contributing to recent vaccine challenges. We examined receptor specificities of A/H3N2 viruses, revealing that recent viruses compensated for decreased binding of the prototypic human receptor by recognizing 2,6-sialosides on extended LacNAc moieties. Erythrocyte glycomics showed an absence of extended glycans, providing a rationale for lack of agglutination by recent A/H3N2 viruses. A glycan remodeling approach installed functional receptors on erythrocytes, allowing antigenic characterization of recent A/H3N2 viruses and confirming the cocirculation of several antigenically different viruses in humans. Computational studies of HAs in complex with a sialoside having an extended LacNAc moiety revealed that mutations distal to the RBD reoriented the Y159 side chain, resulting in an extended receptor binding site.

Imidazole-Based Solvents and Membranes for CO2 Capture Applications

2014 ◽  
Vol 1673 ◽  
Author(s):  
Jason E. Bara ◽  
Matthew S. Shannon ◽  
W. Jeffrey Horne ◽  
John W. Whitley ◽  
Haining Liu ◽  
...  
Keyword(s):  
Flue Gas ◽  
Process Design ◽  
Predictive Models ◽  
Power Plants ◽  
Absorption Capacity ◽  
Computational Studies ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Imidazole Compounds

ABSTRACTImidazoles present a tunable, versatile and economical platform for the development of novel liquid solvents and polymer membranes for CO2 capture. An overview of our studies in this area is presented, with emphasis on characterization of structure-property relationships in imidazole-based materials through both experimental and computational studies. To this end, a growing library of systematically varied imidazole compounds has been synthesized using only commercial available starting materials and straightforward reactions. Using this library of compounds, we have sought to understand and develop predictive models for thermophysical properties relating to process design, including: density, viscosity, vapor pressure, pKa and CO2 absorption capacity. Furthermore, we have discovered that imidazoles are stable in the presence of SO2 and can form reversible 1:1 adducts, which can be beneficial as SO2 is typically present at ppm levels alongside CO2 in flue gas from coal-fired power plants.

Luminescent Cyclometalated Alkynylplatinum(II) Complexes with a Tridentate Pyridine-Based N-Heterocyclic Carbene Ligand: Synthesis, Characterization, Electrochemistry, Photophysics, and Computational Studies

2013 ◽  
Vol 19 (31) ◽  
pp. 10360-10369 ◽  
Author(s):  
Sammual Yu-Lut Leung ◽  
Elizabeth Suk-Hang Lam ◽  
Wai Han Lam ◽  
Keith Man-Chung Wong ◽  
Wing-Tak Wong ◽  
...  
Keyword(s):  
Computational Studies ◽  
Ligand Synthesis
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