Design,synthesis, in silico analysis with PPAR‐γ receptor and study of non‐covalent interactions in unsymmetrical heterocyclic/phenyl fleximer

This work deals with the design, synthesis, in silico analysis, crystallization, and the interpretation 2‐cyano‐3‐{4‐[2‐(phthalimid‐nyl)‐propoxy]‐phenyl}‐acrylic acid ethyl ester (7). Analog 7 is designed based on rosiglitazone. The quantitative analysis of Compound 7 has been performed through single‐crystal X‐Ray Diffraction (XRD) and Hirshfeld surface analysis. Fleximer 7 has studied the role of flexibility in non‐covalent interactions and binding affinity with PPAR‐γ receptors. Both phthalimide ring and phenyl rings are linked with propylene linker. 2‐cyano‐3‐{4‐[2‐(phthalimid‐nyl)‐propoxy]‐phenyl}‐acrylic acid ethyl ester has Z = 8 in the crystal packing and stabilized by intermolecular non‐covalent interactions like C? H…O, C? H…N, C? H…л, and л…л, and so forth.     

Effect of Different Drying Methods on the Nutritional Value of Hibiscus sabdariffa Calyces as Revealed by NMR Metabolomics

Red mature calyces of Hibiscus sabdariffa were collected from 16 different locations in Meghalaya, India. Samples were processed using shade drying (SD) and tray drying (TD). NMR spectroscopy was used to assess the metabolic composition of the calyces. In this study, 18 polar metabolites were assigned using 1D and 2D NMR spectra, and 10 of them were quantified. Proximate analysis showed that the TD method is more efficient at reducing moisture and maintaining the ash content of the Hibiscus biomass. NMR metabolomics indicates that the metabolite composition significantly differs between SD and TD samples and is more stable in TD plant processing. The differences in post-harvest drying has a greater impact on the metabolite composition of Hibiscus than the plant location.     

Analysis of polymers by pyrolysis/chemical ionization mass spectrometry

Two addition-type polymers, polystyrene and polypropylene, and two condensation-type polymers, poly(ethylene terephthalate) (Mylar) and poly(hexamethylene adipamide) (nylon-6,6), were pyrolyzed directly in the ion source of a mass spectrometer by chemical ionization (CI) to reduce fragmentation. The spectra are relatively easy to interpret because most ion peaks occur at a mass corresponding to the ion formula M±H or M + 3H, where M is the formula of a fragment of the original polymer chain. Oligomer peaks were observed for the addition-type polymers. The intensities of the protonated dimer and monomer were measured as a function of time for styrene (S) and propylene (P). It was found that essentially all the HS⁺2 was produced by the reaction of HS⁺ with S, but at least part of the HP⁺2 was formed by proton transfer to P₂. The absence of the analogous reaction in styrene is presumably a result of the reduced volatility of S₂.