Conformational control via sequence for a heteropeptoid in water: coupled NMR and Rosetta modelling.

Autor: Rajale T; Center for Integrated Nanotechnologies, (CINT), Los Alamos National Laboratory, Los Alamos, NM 87545, USA., Miner JC; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.; Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA., Michalczyk R; Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA., Phipps ML; Center for Integrated Nanotechnologies, (CINT), Los Alamos National Laboratory, Los Alamos, NM 87545, USA., Schmidt JG; Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA., Gilbertson RD; Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA., Williams RF; Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA., Strauss CEM; Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA., Martinez JS; Center for Materials Interfaces in Research and Applications, Northern Arizona University, Flagstaff, Arizona 86011, USA. Jennifer.Martinez@nau.edu.; Department of Applied Physics and Materials Science, Northern Arizona University, Flagstaff, Arizona 86011, USA.
Jazyk: angličtina
Zdroj: Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2021 Sep 28; Vol. 57 (77), pp. 9922-9925. Date of Electronic Publication: 2021 Sep 28.
DOI: 10.1039/d1cc01992a
Abstrakt: We report a critical advance in the generation and characterization of peptoid hetero-oligomers. A library of sub-monomers with amine and carboxylate side-chains are combined in different sequences using microwave-assisted synthesis. Their sequence-structure propensity is confirmed by circular dichroism, and conformer subtypes are enumerated by NMR. Biasing the ψ -angle backbone to trans (180°) in Monte Carlo modelling favors i to i + 3 naphthyl-naphthyl stacking, and matches experimental ensemble distributions. Taken together, high-yield synthesis of heterooligomers and NMR with structure prediction enables rapid determination of sequences that induce secondary structural propensities for predictive design of hydrophilic peptidomimetic foldamers and their future libraries.
Databáze: MEDLINE
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