81428-58-2Relevant articles and documents
Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies
Atri, Shalu,Bendi, Anjaneyulu,Rao, G. B. Dharma,Raza, Mohd Jamshaiya,Sharma, Nutan
, (2021/11/12)
A rapid and operationally simple approach for synthesising biologically relevant 2-oxazoline derivatives has been developed through highly efficient ultrasound-promoted coupling reactions of thioamides and amino alcohols using calcium ferrite nanoparticles as heterogeneous catalysts. The major advantage of using ultrasound irradiation lies in the drastic reduction of reaction time as compared with conventional stirring. Furthermore, quantum chemical investigations for the synthesised 2-oxazoline derivatives have been carried out at the DFT/B3LYP/6-311 + G (d, p) level of theory to predict the optimized geometry. The molecular properties such as bond lengths, bond orders, Milliken charges, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential map, and thermodynamic parameters of all the compounds have also been reported at the same level of theory.
OXAZOLINE COMPOUND, CROSSLINKER AND RESIN COMPOSITION
-
, (2019/03/07)
PROBLEM TO BE SOLVED: To provide an oxazoline compound and trioxazoline compound optimal as crosslinkers for a wide range of uses, including a coating agent, ink, a film, a binder, and adhesive or the like. SOLUTION: The present invention provides an oxazoline compound represented by the following chemical formula, a trioxazoline compound obtained by trifunctionalizing the oxazoline compound represented by the following chemical formula, and a crosslinker and a resin composition using the oxazoline compound or the trioxazoline compound. In the formula, X is H or R-OH, R is a C1-4 linear or branched alkylene group. SELECTED DRAWING: None COPYRIGHT: (C)2019,JPO&INPIT
A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors
Cisneros, José A.,Robertson, Michael J.,Valhondo, Margarita,Jorgensen, William L.
supporting information, p. 8630 - 8638 (2016/07/27)
Human macrophage migration inhibitory factor (MIF) is both a keto-enol tautomerase and a cytokine associated with numerous inflammatory diseases and cancer. Consistent with observed correlations between inhibition of the enzymatic and biological activities, discovery of MIF inhibitors has focused on monitoring the tautomerase activity using l-dopachrome methyl ester or 4-hydroxyphenyl pyruvic acid as substrates. The accuracy of these assays is compromised by several issues including substrate instability, spectral interference, and short linear periods for product formation. In this work, we report the syntheses of fluorescently labeled MIF inhibitors and their use in the first fluorescence polarization-based assay to measure the direct binding of inhibitors to the active site. The assay allows the accurate and efficient identification of competitive, noncompetitive, and covalent inhibitors of MIF in a manner that can be scaled for high-throughput screening. The results for 22 compounds show that the most potent MIF inhibitors bind with Kd values of ca. 50 nM; two are from our laboratory, and the other is a compound from the patent literature. X-ray crystal structures for two of the most potent compounds bound to MIF are also reported here. Striking combinations of protein-ligand hydrogen bonding, aryl-aryl, and cation-π interactions are responsible for the high affinities. A new chemical series was then designed using this knowledge to yield two more strong MIF inhibitors/binders.
