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Three new 1,3,4-oxadiazoles (1–3) have been synthesized. The crystal structure of two of them were solved by single crystal X-ray diffraction analysis and a detailed quantitative analysis of the weak noncovalent interactions have been performed by using DFT calculations. In both compounds, the formation of recurrent H-bonded motifs involving the 1,3,4-oxadiazole is observed. In addition, a variety of CH⋯π interactions are established, involving both aliphatic and aromatic C–H bonds and the π-system of the electron rich tert-butylphenyl ring. QTAIM analysis and NCI plots were used to study the nature and the extent of different intermolecular interactions observed in these structures, which were rationalized using MEP surface plots. [ABSTRACT FROM AUTHOR]

Phytochemical and antioxidant composition of crude extracts, obtained from various parts of desert cotton (Aerva javanica) using three solvents of varying polarity such as hexane, methanol and water, was determined. Phytochemical screening confirmed the presence of flavonoids, cardiac glycosides, saponins, tannins and ascorbic acid in each part. Total extractable components, total phenolic compounds, total tannins and total flavonoids of different extracts ranged from 3.1±0.60 to 31.89±1.76, 0.11±0.01 to 3.54±0.36, 0.041±0.001 to 2.02±0.150 and 0.016±0.001 to 0.93±0.08 g/100g dry weight respectively. Trolox equivalent total antioxidant content, Iron reducing capacity and lenoleic acid reduction capacity ranged from 0.14±0.007 to 3.43±0.44 g/100g dry weight, 0.11±0.004 to 0.61±0.16 (Absorbance at λ=700nm) and 25.5±3.1 to 52.45±3.87% respectively. DPPH (2, 2-diphenyl-1- picrylhydrazyl), ABTS [2, 2-azino-bis (3-ethylebenzothiazoline-6-sulfonic acid] and hydroxyl radical scavenging activities ranged from 22.89±0.66 to 78.16±0.43, 37.48±0.32 to 91.5±0.18 and 13.45±0.64 to 52.6±2.1% respectively. Statistically significant difference in phytochemicals and antioxidant properties was observed among the extracts of varying polarity. Water extract of leaves and stem was found to be comparatively rich in phytochemicals and antioxidants which suggest the preferable use of polar solvents for extraction of such substances from plant material. The results would be a significant contribution regarding phytochemical and antioxidant importance of desert cotton. [ABSTRACT FROM AUTHOR]

Several lines of evidence have indicated that nicotinic acetylcholine receptors (nAChR) that contain α9 subunits, probably in combination with α10 subunits, may be valuable targets for the management of pain associated with inflammatory diseases through a cholinergic anti-inflammatory system (CAS), which has also been associated with α7 nAChR. Both α7- and α9-containing neuronal nAChR can be pharmacologically distinguished from the high-affinity nicotinic receptors of the brain by their sensitivity to α-bungarotoxin, but in other ways, they have quite distinct pharmacological profiles. The early association of α7 with CAS led to the development of numerous new ligands, variously characterized as α7 agonists, partial agonists, or silent agonists that desensitized α7 receptors without activation. Subsequent reinvestigation of one such family of α7 ligands based on an N , N -diethyl- N '-phenylpiperazine scaffold led to the identification of potent agonists and antagonists for α9. In this paper, we characterize the α9/α10 activity of a series of compounds based on a 5-(quinuclidin-3-ylmethyl)-1,2,4-oxadiazole (QMO) scaffold and identify two new potent ligands of α9, QMO-28, an agonist, and QMO-17, an antagonist. We separated the stereoisomers of these compounds to identify the most potent agonist and discovered that only the 3 R isomer of QMO-17 was an α9 antagonist, permitting an in silico model of α9 antagonism to be developed. The α9 activity of these compounds was confirmed to be potentially useful for CAS management of inflammatory pain in cell-based assays of cytokine release.

In the title compound, C13H14N4O2, which has approximate mirror symmetry, the dihedral angles between the triazole ring and the cyclo-propane and pyridine rings are 87.1 (2) and 7.60 (9)°, respectively. In the crystal, inversion dimers linked by pairs of both C-H⋯N and C-H⋯O inter-actions generate R 2 (2)(6) and R 2 (2)(18) loops, respectively. Further C-H⋯N inter-actions form R 2 (2)(10) loops and link the dimers into [110] chains.