δ-Peptides and δ-Amino Acids as Tools for Peptide Structure DesignA Theoretical Study

2004 ◽  
Vol 69 (19) ◽  
pp. 6214-6220 ◽  
Author(s):  
Carsten Baldauf ◽  
Robert Günther ◽  
Hans-Jörg Hofmann
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Peptide Structure

δ-Peptides and δ-Amino Acids as Tools for Peptide Structure Design — A Theoretical Study.

ChemInform ◽  
2004 ◽  
Vol 35 (48) ◽  
Author(s):  
Carsten Baldauf ◽  
Robert Guenther ◽  
Hans-Joerg Hofmann
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Structure Design ◽  
Peptide Structure

Exploration of the forbidden regions of the Ramachandran plot (ϕ-ψ) with QTAIM

2017 ◽  
Vol 19 (38) ◽  
pp. 26423-26434 ◽  
Author(s):  
Roya Momen ◽  
Alireza Azizi ◽  
Lingling Wang ◽  
Yang Ping ◽  
Tianlv Xu ◽  
...  
Keyword(s):  
Amino Acids ◽  
Peptide Structure ◽  
Ramachandran Plot ◽  
Left Response ◽  
Forbidden Regions ◽  
Dark Green ◽  
Ramachandran Plots ◽  
Pale Green

Left: Response β is defined as: β = arccos(e̲2·y̲) with β* = arccos(e̲1·y̲). Right: QTAIM interpreted Ramachandran plots {(βϕ,βϕ*)-(βψ,βψ*)} ‘-’ is a hyphen and not a subtraction sign. Pale green and dark green crosses indicate the glycine, pink and red pluses represent the remaining amino acids (a.a.) in the magainin peptide structure.

scholarly journals Stapled Peptides—A Useful Improvement for Peptide-Based Drugs

Molecules ◽  
2019 ◽  
Vol 24 (20) ◽  
pp. 3654 ◽  
Author(s):  
Mattia Moiola ◽  
Misal G. Memeo ◽  
Paolo Quadrelli
Keyword(s):  
Amino Acids ◽  
Scientific Community ◽  
Peptide Structure ◽  
Peptide Drug ◽  
Cross Link ◽  
Stapled Peptides ◽  
New Techniques ◽  
Low Degree ◽  
Drug Synthesis ◽  
The Right

Peptide-based drugs, despite being relegated as niche pharmaceuticals for years, are now capturing more and more attention from the scientific community. The main problem for these kinds of pharmacological compounds was the low degree of cellular uptake, which relegates the application of peptide-drugs to extracellular targets. In recent years, many new techniques have been developed in order to bypass the intrinsic problem of this kind of pharmaceuticals. One of these features is the use of stapled peptides. Stapled peptides consist of peptide chains that bring an external brace that force the peptide structure into an α -helical one. The cross-link is obtained by the linkage of the side chains of opportune-modified amino acids posed at the right distance inside the peptide chain. In this account, we report the main stapling methodologies currently employed or under development and the synthetic pathways involved in the amino acid modifications. Moreover, we report the results of two comparative studies upon different kinds of stapled-peptides, evaluating the properties given from each typology of staple to the target peptide and discussing the best choices for the use of this feature in peptide-drug synthesis.

Theoretical study of host–guest interactions in complexes of cucurbit[7]uril with protonated amino acids

2016 ◽  
Vol 28 (9-10) ◽  
pp. 857-863 ◽  
Author(s):  
Irina V. Mirzaeva ◽  
Ekaterina A. Kovalenko ◽  
Vladimir P. Fedin
Keyword(s):  
Amino Acids ◽  
Theoretical Study

AMELIORATING THE FORMATION OF FULLERENE COMPLEXES WITH AMINO ACIDS: A THEORETICAL STUDY

2011 ◽  
Vol 25 (32) ◽  
pp. 4667-4678 ◽  
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Biological Systems ◽  
Band Gaps ◽  
Dissociation Energies ◽  
Fullerene Complexes ◽  
Homo Lumo

The present study is geared towards investigating methods to increase the tendency of fullerene structures to aggregate with biological systems. To accomplish this task, the encapsulation of metals inside a fullerene structure was performed. The calculations performed demonstrate that the Ca @ C 60 structure leads to stronger interactions with amino acids at the DFT-BLYP/DND level of theory. Correlations of the dissociation energies, HOMO/LUMO band gaps and hardness are discussed.

Radical-Cationic Gaseous Amino Acids:  A Theoretical Study

2007 ◽  
Vol 111 (32) ◽  
pp. 7906-7914 ◽  
Author(s):  
Kailee N. Sutherland ◽  
Philippe C. Mineau ◽  
Galina Orlova
Keyword(s):  
Amino Acids ◽  
Theoretical Study

Experimental and Theoretical Study of the First Vanadocene(IV) Complexes of α-Amino Acids Prepared from Vanadocene Dichloride

2004 ◽  
Vol 69 (4) ◽  
pp. 811-821 ◽  
Author(s):  
Jaromír Vinklárek ◽  
Hana Paláčková ◽  
Jan Honzíček
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Model Systems ◽  
Amino Groups ◽  
Aqueous Methanol ◽  
Functional Theory ◽  
Elemental Analyses ◽  
Vanadocene Dichloride

The first bioinorganic vanadocene(IV) complexes of α-amino acids ([Cp2V(aa)]Cl, Cp = η5-C5H5, aa = glycine, L-alanine, L-valine) were prepared by reaction of vanadocene dichloride ([Cp2VCl2]) and α-amino acids in aqueous methanol. Analogous cationic complexes with PF6- counterions were obtained by metathetical reactions of the chloride precursors with KPF6. These compounds are of great interest as model systems for the vanadocene moiety binding to proteins. All complexes have been characterized by elemental analyses and IR, Raman and EPR spectroscopies. On the basis of EPR spectra, a chelate in all the studied complexes was proposed, formed by the carboxylato and amino groups. This structure has also been confirmed by density functional theory (DFT) calculations.

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