Heterophyllin B: Combining Isotropic and Anisotropic NMR for the Conformational Analysis of a Natural Occurring Cyclic Peptide
Sign Up to like & getrecommendations! Published in 2025 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.5523
Abstract: ABSTRACT Heterophyllin B is a natural occurring cyclic peptide with diverse attributed bioactivities. NMR‐based conformational analysis of cyclic peptides often poses a challenge due to limited isotropic solution‐state NMR data. In this study, we combined… read more here.
Keywords: natural occurring; isotropic anisotropic; cyclic peptide; occurring cyclic ... See more keywords
B-cell epitopes: Discontinuity and conformational analysis.
Sign Up to like & getrecommendations! Published in 2019 at "Molecular immunology"
DOI: 10.1016/j.molimm.2019.09.014
Abstract: Peptide vaccines have many potential advantages over conventional ones including low cost, lack of need for cold-chain storage, safety and specificity. However, it is well known that approximately 90% of B-cell epitopes (BCEs) are discontinuous… read more here.
Keywords: discontinuity conformational; cell epitopes; epitopes discontinuity; conformational analysis ... See more keywords
Melatonin pharmacophoric motifs in the anancomeric spiranic oxindole-cycloalkane scaffold: Theoretical and 1H NMR conformational analysis
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127267
Abstract: Abstract N-[2′-oxospiro(cycloalkane-1,3′-indoline)methyl]acetamides (1a/b-4a/b), analogues conformationally restricted of neurohormone melatonin (MLT), were constructed through pharmacophoric ethylacetamido side chain incorporation into a chiral spiro-ring structure. A facile synthetic route was established to afford the epimeric spirocycloalkane pairs… read more here.
Keywords: analysis; conformational analysis; cycloalkane scaffold; spiranic oxindole ... See more keywords
Assignment of NMR data and Conformational analysis of larotrectinib and its precursors
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DOI: 10.1016/j.tet.2021.132064
Abstract: Abstract NMR experiments were used to identify the two main conformations of Larotrectinib and its synthetic precursor, the nitro compound 4. Conformational analysis by dynamic NMR was performed in different temperature and solvents, combining 2D… read more here.
Keywords: assignment nmr; data conformational; nmr data; analysis larotrectinib ... See more keywords
Synthesis and conformational analysis of N-aryl-N-(6-azulenyl)acetamides
Sign Up to like & getrecommendations! Published in 2019 at "Tetrahedron Letters"
DOI: 10.1016/j.tetlet.2019.06.029
Abstract: Abstract The cis-trans conformational equilibrium of amides is of interest because it can be used to control functional activity. Here, we designed and synthesized a series of N-(3-thienyl)amides in order to study the factors affecting… read more here.
Keywords: aryl azulenyl; aryl; analysis aryl; conformational analysis ... See more keywords
Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c00200
Abstract: Elucidation and improvement of the blood coagulant properties of heparin are the focus of intense research. In this study, we performed conformational analysis using nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations on… read more here.
Keywords: nuclear magnetic; conformational analysis; analogue; spectroscopy ... See more keywords
Computationally Assisted Analysis of NMR Chemical Shifts as a Tool in Conformational Analysis
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DOI: 10.1021/acs.orglett.4c01642
Abstract: A key to understanding the properties of functional molecules is to determine their conformation in solution. A conformational analysis procedure that relies on quantum mechanical calculations and the widely used DP4+ probability was evaluated to… read more here.
Keywords: computationally assisted; analysis; nmr chemical; chemical shifts ... See more keywords
Conformational Analysis of Neutral and Ionic Arginine Forms Using DFT Methods
Sign Up to like & getrecommendations! Published in 2025 at "ACS Omega"
DOI: 10.1021/acsomega.5c01697
Abstract: Arginine (Arg) is an essential amino acid with a side chain that contains a positively charged group. Arg plays a pivotal role in maintaining the overall charge balance of a protein due to the presence… read more here.
Keywords: arginine; forms using; analysis; dft ... See more keywords
Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
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DOI: 10.1038/s41598-017-09055-x
Abstract: The conformational behaviour of three phosphate-bridged dimannosides was studied by means of NMR and computational molecular modelling. First, the conformations of the phosphodiester linker were determined by quantum chemistry methods using dimethyl phosphate as a… read more here.
Keywords: analysis phosphodiester; conformational analysis; based conformational; nmr based ... See more keywords
Conformational analysis by UV spectroscopy: the decisive contribution of environment-induced electronic Stark effects†
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Science"
DOI: 10.1039/d0sc06074g
Abstract: UV chromophores are frequently used as probes of the molecular structure. In particular, they are sensitive to the electric field generated by the molecular environment, resulting in the observation of Stark effects on UV spectra.… read more here.
Keywords: analysis; conformational analysis; stark effects; spectroscopy ... See more keywords
New insights into the reactivity of aminomethylene derivatives of resorc[4]arene: amine group transfer, conformational analysis, reaction mechanism
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra04610e
Abstract: Using the example of aminomethylene derivatives of resorc[4]arene and their Michael reaction with 4-hydroxycoumarin, the possibility of transferring an amine molecule from substrate to product is demonstrated. The conformation of the aminocoumarin derivatives of resorc[4]arene… read more here.
Keywords: reaction; reaction mechanism; conformational analysis; resorc arene ... See more keywords