STUDY OF THE INFLUENCE OF DISPERSITY AND CHEMICAL COMPOSITION OF NICKEL RENEUAL ALLOYS ON THE SPECIFICITY OF REDUCTION OF ADAMANTANE-CONTAINING UNSATURED NITRILE

The regularities of the reduction of adamantane-containing unsaturated nitrile-nickel-aluminum alloy are investigated. It has been shown that under the conditions of synthesis it is possible to carry out the simultaneous reduction of both the double bond and the nitrile group. It was found that the reduction of nitriles containing 1 hydroxyl group in the position leads to a significant decrease in the rate of the process. The effect of the grain size composition of the alloy and damping additives on the reduction of unsaturated nitriles has been studied.

1,3-Thiazole-4-carbonitrile

The title compound, C4H2N2S, is a 1,3-thiazole substituted in the 4-position by a nitrile group. In the crystal, C—H...N hydrogen bonds and aromatic π–π stacking interactions are observed.

Detecting nitrile-containing small molecules by infrared photothermal microscopy

We demonstrated IR photothermal imaging of trifluoromethoxy carbonyl cyanide phenylhydrazone (FCCP) in cells. The result indicates that a nitrile group can be used as a vibrational tag to image target molecules.

Difluorocarbene-based cyanodifluoromethylation of alkenes induced by a dual-functional Cu-catalyst

Described herein is a Cu-catalyzed difluorocarbene-based cyanodifluoromethylation of alkenes. BrCF2CO2Et and NH4HCO3 serve as a carbon source and a nitrogen source of the nitrile group, respectively. The Cu-complex plays a dual role.

Hyperpolarization of Nitrile Compounds Using Signal Amplification by Reversible Exchange

Signal Amplification by Reversible Exchange (SABRE), a hyperpolarization technique, has been harnessed as a powerful tool to achieve useful hyperpolarized materials by polarization transfer from parahydrogen. In this study, we systemically applied SABRE to a series of nitrile compounds, which have been rarely investigated. By performing SABRE in various magnetic fields and concentrations on nitrile compounds, we unveiled its hyperpolarization properties to maximize the spin polarization and its transfer to the next spins. Through this sequential study, we obtained a ~130-fold enhancement for several nitrile compounds, which is the highest number ever reported for the nitrile compounds. Our study revealed that the spin polarization on hydrogens decreases with longer distances from the nitrile group, and its maximum polarization is found to be approximately 70 G with 5 μL of substrates in all structures. Interestingly, more branched structures in the ligand showed less effective polarization transfer mechanisms than the structural isomers of butyronitrile and isobutyronitrile. These first systematic SABRE studies on a series of nitrile compounds will provide new opportunities for further research on the hyperpolarization of various useful nitrile materials.

RNA-Dependent RNA Polymerase From SARS-CoV-2. Mechanism Of Reaction And Inhibition By Remdesivir

We combine sequence analysis, molecular dynamics and hybrid quantum mechanics/molecular mechanics simulations to obtain the first description of the mechanism of reaction of SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) and of the inhibition of the enzyme by Remdesivir. Despite its evolutionary youth, the enzyme is highly optimized to have good fidelity in nucleotide incorporation and a good catalytic efficiency. Our simulations strongly suggest that Remdesivir triphosphate (the active form of drug) is incorporated into the nascent RNA replacing ATP, leading to a duplex RNA which is structurally very similar to an unmodified one. We did not detect any reason to explain the inhibitory activity of Remdesivir at the active site. Displacement of the nascent Remdesivir-containing RNA duplex along the exit channel of the enzyme can occur without evident steric clashes which would justify delayed inhibition. However, after the incorporation of three more nucleotides we found a hydrated Serine which is placed in a perfect arrangement to react through a Pinner’s reaction with the nitrile group of Remdesivir. Kinetic barriers for crosslinking and polymerization are similar suggesting a competition between polymerization and inhibition. Analysis of SARS-CoV-2 mutational landscape and structural analysis of polymerases across different species support the proposed mechanism and suggest that virus has not explored yet resistance to Remdesivir inhibition.