The Search for the Optimal Methodology for Predicting Fluorinated Cathinone Drugs NMR Chemical Shifts.

Cathinone and its synthetic derivatives belong to organic compounds with narcotic properties. Their structural diversity and massive illegal use create the need to develop new analytical methods for their identification in different matrices. NMR spectroscopy is one of the most versatile methods for identifying the structure of organic substances.

Carbon Nanotubes in Cement-A New Approach for Building Composites and Its Influence on Environmental Effect of Material.

An addition of carbon nanostructures to cement paste is problematic due to the difficulties in obtaining homogenous mixtures. The paper reports on a more effective way of mixing carboxylated multi-walled carbon nanotubes (MWCNT-COOH) in cement pastes. The additional biological impact of the studied nanomodified cement was analyzed in the case of two moss species' vitality.

Caffeine-Legal Natural Stimulant with Open Research Perspective: Spectroscopic and Theoretical Characterization.

Caffeine is an alkaloid with a purine structure and has been well known for centuries due to its presence in popular drinks-tea and coffee. However, the structural and spectroscopic parameters of this compound, as well as its chemical and biological activities, are still not fully known. In this study, for the first time, we report on the measured oxygen-17 NMR spectra of this stimulant.

Unraveling the Push-Pull Effect in Acenes, Polyenes and Polyynes.

Substituent effects (SEs) are fundamental for predicting molecular reactivity, while polyene, polyyne and acene derivatives are precursors to compounds with diverse applications. Computations were performed for Y-R-X systems, where reaction sites Y=NO and O , substituents X=NO , CN, Cl, H, OH, NH , and spacers R=polyene, polyyne (n=1-5, 10 repeating units) and acene (up to tetracene). The cSAR (charge of the substituent active region) approach allowed to present, for the first time, quantitative relations describing the spacer's electron-donating and withdrawing properties as a function of n and the spacer type.

Pharmacokinetics, Safety, and Tolerability of Imipenem/Cilastatin/Relebactam in Children with Confirmed or Suspected Gram-Negative Bacterial Infections: A Phase 1b, Open-Label, Single-Dose Clinical Trial.

Imipenem/cilastatin/relebactam is approved for the treatment of serious gram-negative bacterial infections in adults. This study assessed the pharmacokinetics (PK), safety, and tolerability of a single dose of imipenem/cilastatin/relebactam (with a fixed 2:1 ratio of imipenem/cilastatin to relebactam, and with a maximum dose of 15 mg/kg imipenem and 15 mg/kg cilastatin [≤500 mg imipenem and ≤500 mg cilastatin] and 7.5 mg/kg relebactam [≤250 mg relebactam]) in children with confirmed/suspected gram-negative bacterial infections receiving standard-of-care antibacterial therapy.