Synergy between experimental and computational studies of aromatic stacking interactions

2017 ◽  
Vol 15 (7) ◽  
pp. 1554-1564 ◽  
Author(s):  
Jung wun Hwang ◽  
Ping Li ◽  
Ken D. Shimizu
Keyword(s):  
Computational Studies ◽  
Stacking Interactions ◽  
Aromatic Stacking

This review highlights the synergetic exchange of ideas and results between experimental and theoretical chemistsen routeto the better understanding of aromatic stacking interactions.

A Chemical Perspective to the Anti-Amyloid Action of Compounds and a Nanoparticle Based Assay for Screening Amyloid Inhibitors

2020 ◽  
Author(s):  
Nidhi Gour ◽  
Bharti Koshti
Keyword(s):  
Memory Loss ◽  
Cost Effective ◽  
Structural Motif ◽  
Rapid Screening ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Amyloid Fibers ◽  
Aromatic Stacking ◽  
Cost Effective Technique ◽  
The Brain

Aggregation of amyloid beeta 1-42 (Aβ<sub>42</sub>) peptide causes the formation of clustered deposits knows as amyloid plaques in the brain which leads to neuronal dysfunction and memory loss and associated with many neurological disorders including Alzheimer’s and Parkinson’s. Aβ<sub>42</sub> has core structural motif with phenylalanine at the 19 and 20 positions. The diphenylalanine (FF) residue plays a crucial role in the formation of amyloid fibers and serves as model peptide for studying Aβ<sub>42 </sub>aggregation. FF self-assembles to well-ordered tubular morphology via aromatic pi-pi stackings. Our studies, suggest that the aromatic rings present in the anti-amyloidogenic compounds may interact with the pi-pi stacking interactions present in the FF. Even the compounds which do not have aromatic rings, like cyclodextrin and cucurbituril show anti-amyloid property due to the binding of aromatic ring inside the guest cavity. Hence, our studies also suggest that compounds which may have a functional moiety capable of interacting with the aromatic stacking interactions might be tested for their anti-amyloidogenic properties. Further, in this manuscript, we have proposed two novel nanoparticle based assays for the rapid screening of amyloid inhibitors. In the first assay, interaction between biotin-tagged FF peptide and the streptavidin labelled gold nanoparticles (s-AuNPs) were used. In another assay, thiol-Au interactions were used to develop an assay for detection of amyloid inhibitors. It is envisaged that the proposed analytical method will provide a simple, facile and cost effective technique for the screening of amyloid inhibitors and may be of immense practical implications to find the therapeutic remedies for the diseases associated with the protein aggregation.

scholarly journals Aromatic stacking interactions govern catalysis in aryl-alcohol oxidase

FEBS Journal ◽  
2015 ◽  
Vol 282 (16) ◽  
pp. 3091-3106 ◽  
Author(s):  
Patricia Ferreira ◽  
Aitor Hernández-Ortega ◽  
Fátima Lucas ◽  
Juan Carro ◽  
Beatriz Herguedas ◽  
...  
Keyword(s):  
Alcohol Oxidase ◽  
Stacking Interactions ◽  
Aromatic Stacking

A Supramolecular System for Quantifying Aromatic Stacking Interactions

2001 ◽  
Vol 7 (22) ◽  
pp. 4863-4877 ◽  
Author(s):  
Harry Adams ◽  
Christopher A. Hunter ◽  
Kevin R. Lawson ◽  
Julie Perkins ◽  
Sharon E. Spey ◽  
...  
Keyword(s):  
Supramolecular System ◽  
Stacking Interactions ◽  
Aromatic Stacking

Conformational behavior and stacking interactions of contorted polycyclic aromatics

2017 ◽  
Vol 19 (28) ◽  
pp. 18186-18193 ◽  
Author(s):  
Yanfei Guan ◽  
Matthew L. Jones ◽  
Alyssa E. Miller ◽  
Steven E. Wheeler
Keyword(s):  
Conformational Behavior ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Polycyclic Aromatics

Computational studies of non-covalent dimers of saddle-shaped molecules unveil widely varying conformations and stacking configurations.

Metal ion clip: fine-tuning aromatic stacking interactions in the multistep formation of carbazole-bridged zinc(ii) complexes

2015 ◽  
Vol 51 (50) ◽  
pp. 10103-10106 ◽  
Author(s):  
Yuki Imai ◽  
Tsuyoshi Kawai ◽  
Junpei Yuasa
Keyword(s):  
Metal Ion ◽  
Fine Tuning ◽  
Stacking Interactions ◽  
Aromatic Stacking ◽  
Bridging Ligand

A carbazole-based triple bridging ligand (LH) consisting of two imidazole moieties with a diketone unit forms carbazole-bridged zinc(ii) complexes with structures of [(L−)4(Zn2+)n] (n = 2–6), where the strength of aromatic stacking interactions between the carbazole rings increases with an increase in the number of Zn2+ ions bridged.

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