DrugCentral monitors new drug approvals and standardizes drug information. The current update contains 285 drugs (131 for human use). New additions include: (i) the integration of veterinary drugs (154 for animal use only), (ii) the addition of 66 documented off-label uses and iii) the identification of adverse drug events from pharmacovigilance data for pediatric and geriatric patients. Additional enhancements include chemical substructure searching using SMILES and ‘Target Cards’ based on UniProt accession codes. Statistics of interests include the following: (i) 60% of the covered drugs are on-market drugs with expired patent and exclusivity coverage, 17% are off-market, and 23% are on-market drugs with active patents and exclusivity coverage; (ii) 59% of the drugs are oral, 33% are parenteral and 18% topical, at the level of the active ingredients; (iii) only 3% of all drugs are for animal use only; however, 61% of the veterinary drugs are also approved for human use; (iv) dogs, cats and horses are by far the most represented target species for veterinary drugs; (v) the physicochemical property profile of animal drugs is very similar to that of human drugs. Use cases include azaperone, the only sedative approved for swine, and ruxolitinib, a Janus kinase inhibitor.
30 April 2018 in Journal of Chemical Information and Modeling
Nitroaromatic and chloronitroaromatic compounds have been a subject of great interest in industry and recently in medical-pharmaceutic field. 2-Chloro-4-nitro/2-chloro-5-nitrobenzoic acids and 4-nitrobenzoic acid are promising new agents for the treatment of main infectious killing diseases in the world: immunodeficiency diseases and tuberculosis. New ethanolamine nitro/chloronitrobenzoates were synthesized and characterized by X-ray crystallography, UV–vis, FT-IR and elementary analysis techniques. The toxicity of the compounds prepared and correspondent components was evaluated using Hydractinia echinata as test system. A significant lower toxicity was observed for nitro-derivative compared with chloronitro-derivatives and individual components. Crystallographic studies, together with the chemical reactivity and stability profiles resulted from density functional theory and ab initio molecular orbital calculations, explain the particular behavior of ethanolamine 4-nitrobenzoate in biological test. The experimental and theoretical data reveal the potential of these compounds to contribute to the design of new active pharmaceutical ingredients with lower toxicity.
The toxicity of metal ions on ecosystems has led to increasing amounts of research on their removal from wastewater. This paper presents the efficient application of a carbon magnetic nanocomposite as an adsorbent for the elimination of metal ions (copper, lead and zinc) from aqueous solutions. A Box–Behnken factorial design combined with the response surface methodology was conducted to investigate the effect and interactions of three variables on the pollutant removal process. Highly significant (p < 0.001) polynomial models were developed for each metal ion: the correlation coefficient was 0.99 for Cu(II) and Pb(II), and 0.96 for Zn(II) ion removal. The experimental data were in agreement and close to the theoretical results, which supports the applicability of the method. Working at the natural pH of the solutions, with a quantity of carbon magnetic nanocomposite of 1 g/L and a metal ions’ concentration of 10 mg/L, for 240 min, removal efficiencies greater than 75% were obtained. The kinetic study indicated that a combination of kinetic models pseudo-second order and intraparticle diffusion were applied appropriately for copper, lead and zinc ion adsorption on carbon magnetic nanocomposite. The maximum adsorption capacities determined from the Langmuir isotherm model were 81.36, 83.54 and 57.11 mg/g for copper, lead and zinc ions. The average removal efficiency for five adsorption–desorption cycles was 82.21% for Cu(II), 84.50% for Pb(II) and 72.68% for Zn(II). The high adsorption capacities of metal ions, in a short time, as well as the easy separation of the nanocomposite from the solution, support the applicability of the magnetic carbon nanocomposite for wastewater treatment.