2466-09-3Relevant articles and documents
Growth, single crystal investigation, hirshfeld surface analysis, DFT studies, molecular docking, physico-chemical characterization and, in vitro, antioxidant activity of a novel hybrid complex
Anouar, El Hassane,El Bakri, Youness,Gómez García, Carlos J.,Oueslati, Yathreb,Smirani, Wajda,Valkonen, Arto
, (2021/06/21)
Interaction of the diphosphoric acid (H4P2O7) and organic ligand (3.4-dimethylaniline) with transition metal ions, cobalt (II) chloride leads to the formation of novel stable Co(II)-diphosphate cluster with empirical formula (C8H12N)2[Co(H2P2O7)2(H2O)2].2H2O. The structure of the synthesized material was confirmed by single crystal XRD at 120 ?K. The crystal was plate and crystallized in the triclinic P 1ˉ space group with a ?= ?7.5340(4) ?, b ?= ?7.5445(4) ?, c ?= ?13.6896(8) ?, α ?= ?84.215(5)°, β ?= ?76.038(5)°, γ ?= ?74.284(5)°, V ?= ?726.38(7) ?3 and Z ?= ?1. Full-matrix least-squares refinement converged at R ?= ?0.035 and Rw ?= ?0.088 for 3636 independent observed reflections. Indeed, the purity phase was confirmed by the powder X-ray diffraction. A detailed analysis of the intermolecular close interactions and their percentage contribution has been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. In this context, spectroscopic studies were performed to distinguish the different chemical functional groups and their environments in this molecule. To determine the optical properties, the UV–Visible and luminescence behavior were investigated. The magnetic properties have been investigated in the temperature range 2–300 k. The geometry of the hybrid complex was optimized in the gas phase, using density functional theory (B3LYP) with the 6-31+G (d,p) basis sets, it is found that the calculated and the experimental results were in good consistency. Furthermore, the synthesized product was screened for its antioxidant activities. Molecular docking study was additionally carried.
Reaction Mechanism of Iodine-Catalyzed Michael Additions
Von Der Heiden, Daniel,Bozkus, Seyma,Klussmann, Martin,Breugst, Martin
supporting information, p. 4037 - 4043 (2017/04/28)
Molecular iodine, an easy to handle solid, has been successfully employed as a catalyst in different organic transformations for more than 100 years. Despite being active even in very small amounts, the origin of this remarkable catalytic effect is still unknown. Both a halogen bond mechanism as well as hidden Br?nsted acid catalysis are frequently discussed as possible explanations. Our kinetic analyses reveal a reaction order of 1 in iodine, indicating that higher iodine species are not involved in the rate-limiting transition state. Our experimental investigations rule out hidden Br?nsted acid catalysis by partial decomposition of I2 to HI and suggest a halogen bond activation instead. Finally, molecular iodine turned out to be a similar if not superior catalyst for Michael additions compared with typical Lewis acids.
The effect of bisphosphonate acidity on the activity of a thymidylyltransferase
Beaton, Stephen A.,Jiang, Patricia M.,Melong, Jonathan C.,Loranger, Matthew W.,Mohamady, Samy,Veinot, Thomas I.,Jakeman, David L.
supporting information, p. 5473 - 5480 (2013/09/02)
Thymidylyltransferases (thymidine diphospho pyrophosphorylases) are nucleotidylyltransferases that play key roles in the biosynthesis of carbohydrate components within bacterial cell walls and in the biosynthesis of glycosylated natural products. They catalyze the formation of sugar nucleotides concomitant with the release of pyrophosphate. Protein engineering of thymidylyltransferases has been an approach for the production of a variety of non-physiological sugar nucleotides. In this work, we have explored chemical approaches towards modifying the activity of the thymidylyltransferase (Cps2L) cloned from S. pneumoniae, through the use of chemically synthesized 'activated' nucleoside triphosphates with enhanced leaving groups, or by switching the metal ion co-factor specificity. Within a series of phosphonate-containing nucleoside triphosphate analogues, thymidylyltransferase activity is enhanced based on the acidity of the leaving group and a Br?nsted-type analysis indicated that leaving group departure is rate limiting. We have also determined IC50 values for a series of bisphosphonates as inhibitors of thymidylyltransferases. No correlation between the acidity of the inhibitors (pKa) and the magnitude of enzyme inhibition was found. The Royal Society of Chemistry.
