A detailed picture of a protein–carbohydrate hydrogen-bonding network revealed by NMR and MD simulations

Cyanovirin-N (CV-N) is a cyanobacterial lectin with antiviral activity towards HIV and several other viruses. Here, we identify mannoside hydroxyl protons that are hydrogen bonded to the protein backbone of the CV-N domain B binding site, using NMR spectroscopy. For the two carbohydrate ligands Manα(1→2)ManαOMe and Manα(1→2) Manα(1→6)ManαOMe five hydroxyl protons are involved in hydrogen-bonding networks. Comparison with previous crystallographic results revealed that four of these hydroxyl protons donate hydrogen bonds to protein backbone carbonyl oxygens in solution and in the crystal. Hydrogen bonds were not detected between the side chains of Glu41 and Arg76 with sugar hydroxyls, as previously proposed for CV-N binding of mannosides. Molecular dynamics simulations of the CV-N/Manα(1→2)Manα(1→6)ManαOMe complex confirmed the NMR-determined hydrogen-bonding network. Detailed characterization of CV-N/mannoside complexes provides a better understanding of lectin-carbohydrate interactions and opens up to the use of CV-N and similar lectins as antiviral agents.

A facile, versatile approach to hydroxyl-anchored metal oxides with high Cr(VI) adsorption performance in water treatment

In this study, a facile and versatile urea-assisted approach was proposed to synthesize Chinese rose-like NiO, pinecone-like ZnO and sponge-like CoO adsorbents. The presence of urea during syntheses endowed these adsorbents with high concentration of surface hydroxyl groups, which was estimated as 1.83, 1.32 and 4.19 mmol [OH − ] g −1 for NiO, ZnO and CoO adsorbents, respectively. These surface hydroxyl groups would facilitate the adsorption of Cr( vi ) species (e.g. HCrO 4 − , Cr 2 O 7 2− and CrO 4 2− ) from wastewater by exchanging with hydroxyl protons or hydroxide ions, and hence result in extremely high maximum adsorbed amounts of Cr( vi ), being 2974, 14 256 and 408 mg g −1 for NiO, ZnO and CoO adsorbents in the pH range of 5.02–5.66 at 298 K, respectively. More strikingly, the maximum adsorbed amounts of Cr( vi ) would be greatly enhanced as the adsorbing temperature is increased, and even amount to 23 411 mg g −1 for ZnO adsorbents at 323 K. Based on the kinetics and equilibrium studies of adsorptive removal of Cr( vi ) from wastewater, our synthetic route will greatly improve the adsorptivity of the as-synthesized metal-oxide adsorbents, and hence it will shed new light on the development of high-performance adsorbents.

NMR study of hydrogen bonding in methanol – carbon tetrachloride solutions

The nuclear magnetic resonance (NMR) frequencies of the hydroxyl protons of methanol clusters in carbon tetrachloride were measured as a function of concentration between 245.4 and 320.2 K. The size of the methanol cluster (n) and the enthalpy and entropy of methanol self-association were obtained from nonlinear least-squares fittings to a model that assumed that only one dominant cluster was in equilibrium with the monomer at each temperature. The chemical shift measurements at 273 and 299.1 K fit best to theoretical curves calculated for a monomer–tetramer equilibrium. However, at higher and lower temperatures, the analyses indicate that the most dominant clusters are smaller and larger, respectively.Key words: alcohol liquid solutions, structure, hydrogen bonding, thermodynamics of self-association, nuclear magnetic resonance.