The conformation is a local secondary structure in proteins that implicates a π N-H⋯N interaction between a backbone N atom and the NH of the following residue. Small-molecule models thereof have been limited so far to rigid proline-type compounds. We show here that in derivatives of a cyclic amino acid with a sulphur atom in the γ-position, specific side-chain/backbone N-H⋯S interactions stabilize the conformation sufficiently to allow it to compete with classical C5 and C7 H-bonded conformers.
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http://dx.doi.org/10.1039/d2cc06658k | DOI Listing |
Membranes (Basel)
December 2024
Laboratório de Ciências Físicas, Centro de Ciência e Tecnologia, Universidade Estadual do Norte Fluminense Darcy Ribeiro, Avenida Alberto Lamego, 2000, Campos dos Goytacazes 28013-602, RJ, Brazil.
Phase separation is essential for membrane function, and alterations in phase coexistence by membrane-interacting molecules, such as nicotine, can impair membrane stability. With the increasing use of e-cigarettes, concerns have arisen about the impact of nicotine on pulmonary surfactants. Here, we used differential scanning calorimetry (DSC), molecular dynamics (MD) simulations, and electron spin resonance (ESR) to examine nicotine's effect on the phase coexistence of two surfactant models: pure DPPC and a DPPC/POPC/POPG mixture.
View Article and Find Full Text PDFGels
December 2024
School of Medicine and Life Sciences, Far Eastern Federal University, 10 Ajax Bay, Russky Island, 690922 Vladivostok, Russia.
The local application of broad-spectrum antibiotics via polymeric drug delivery systems is a promising alternative to their systemic administration in wound healing, prevention and treatment of infections associated with surgical implants. However, low and poorly controlled loading efficiency and 100% burst release are common problems for the materials with weak physical interaction between antibiotics and polymeric matrices. Here, we report a new multifunctional carboxymethyl chitosan (CMC) cryogel, which efficiently prevents bacterial adhesion to the surface, kills bacteria in the solution via controlled release of ciprofloxacin (CIP), and promotes fibroblast proliferation.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
Nankai University, Colege of Chemistry, CHINA.
Organic photovoltaic materials that can be processed via non-halogenated solvents are crucial for the large-area manufacturing of organic solar cells (OSCs). However, the limited available of electron acceptors with adequate solubility and favorable molecular packing presents a challenge in achieving efficient non-halogenated solvent-processed OSCs. Herein, inspired by the three-dimensional dimeric acceptor CH8-4, we employed a molecular isomerization strategy to synthesize its isomers, CH8-4A and CH8-4B, by tuning the position of fluorine (F) atom in the central unit.
View Article and Find Full Text PDFInt J Biol Macromol
December 2024
Grade 2022, Clinical Medicine, School of Basic Medicine, Xinxiang Medical University, Xinxiang, Henan 453003, PR China.
The interaction mechanism of tigecycline with γ-globulin and hemoglobin in the absence and presence of amikacin was investigated through multipectral, molecular docking and molecular dynamics simulation. The results show that tigecycline and γ-globulin/hemoglobin forms a ground state complex without or with amikacin. The presence of amikacin slightly increases the binding constant of tigecycline to γ-globulin/hemoglobin, but all are of moderate binding affinity, at 10 L mol.
View Article and Find Full Text PDFBeilstein J Org Chem
December 2024
Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), CNRS-Université de Strasbourg (UMR 7504), F-67034 Strasbourg, France.
The high potential of non-covalent arene-fluoroarene intermolecular interactions in the design of liquid crystals lies in their ability to strongly promote self-assembly, improve the order and stability of the supramolecular mesophases, and enable tuneability of the optical and electronic properties, which can potentially be exploited for advanced applications in display technologies, photonic devices, sensors, and organic electronics. We recently successfully reported the straightforward synthesis of several mesogens containing four lateral aliphatic chains and derived from the classical triphenylene core self-assembling in columnar mesophases based on this paradigm. These mesogenic compounds were simply obtained in good yields by the nucleophilic substitution (SFAr) of various types of commercially available fluoroarenes with the electrophilic organolithium derivatives 2,2'-dilithio-4,4',5,5'-tetraalkoxy-1,1'-biphenyl (2Li- ).
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