The effect of a zwitterionic micelle environment on the efficiency of the keto-enol interconversion of 2-phenylacetylthiophene has been investigated by means of a joint application of experimental and theoretical/computational approaches. Results have revealed a reduction of the reaction rate constant if compared with bulk water essentially because of the different solvation conditions experienced by the reactant species, including water molecules, in the micelle environment. The slight inhibiting effect due to the application of a static electric field has also been theoretically investigated and presented.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/jp2018567 | DOI Listing |
Food Chem
August 2024
West China School of Pharmacy, Sichuan University, 610041 Chengdu, China; National Key Laboratory of Drug Regulatory Science, National Institutes for Food and Drug Control, National Medical Products Administration of China, 100037 Beijing, China; Key Laboratory of Biological Evaluation of Traditional Chinese Medicine Quality of National Administration of Traditional Chinese Medicine/ Translational Chinese Medicine Key Laboratory of Sichuan Province, Sichuan Institute for Translational Chinese Medicine, Sichuan Academy of Chinese Medical Sciences, 610041 Chengdu, China.
THC is the main metabolite of curcumin with better bioactivity. This study aimed to explore the factors that cause differences in the bioactivity of curcumin and THC. We analyzed the metabolic activities of curcumin and THC and the factors responsible for the differences in their activities by glucuronidation activity assay, LC-MS, HPLC, homologous sequence comparisons, and molecular docking.
View Article and Find Full Text PDFJ Phys Chem A
March 2024
Department of Chemical and Biological Engineering, and Center for Hybrid Rocket Exascale Simulation Technology (CHREST), University at Buffalo, The State University of New York, Buffalo, New York 14260, United States.
Intramolecular catalysis () is the acceleration of a process at one site of a molecule catalyzed by a functional group in the same molecule; an external agent such as a solvent typically facilitates it. Here, we report a general first-principles-based mechanism, which strictly occurs within a single molecule with no coreagent being involved─we call it intramolecular catalytic transfer of hydrogen atoms (). A reactive part of a molecule ( catalyst moiety or agent, represented by -OOH, -COOH, -SH, -CHOH, -HPO, or another bifunctional H-donor/acceptor group) catalyzes an interconversion process, such as keto-enol or amino-imino tautomerization, and cyclization in the same molecule, while being regenerated in the process.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
January 2024
Department of Chemistry, Manipur University, Canchipur 795 003, India. Electronic address:
In this work, the deactivation pathways of curcuminoids after photoexcitation was studied by employing density functional theory to explore their UVA radiation screening capacity. A comprehensive computational characterization of the excited-state processes of curcumin, demethoxycurcumin, and bis-demethoxycurcumin was done. The molecules exist in diketo and enol forms which are in equilibrium and interconvertible through keto-enol tautomerism.
View Article and Find Full Text PDFNat Commun
February 2023
University of Houston, Chemical and Biomolecular Engineering, Houston, TX, 77204, USA.
Modifiers are commonly used in natural, biological, and synthetic crystallization to tailor the growth of diverse materials. Here, we identify tautomers as a new class of modifiers where the dynamic interconversion between solute and its corresponding tautomer(s) produces native crystal growth inhibitors. The macroscopic and microscopic effects imposed by inhibitor-crystal interactions reveal dual mechanisms of inhibition where tautomer occlusion within crystals that leads to natural bending, tunes elastic modulus, and selectively alters the rate of crystal dissolution.
View Article and Find Full Text PDFChemSusChem
April 2023
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China.
Recently, metal-organic frameworks (MOFs) as the cathode materials for aqueous zinc-ion batteries (ZIBs) received growing attention. Herein, a novel MOF, Ni-Ndi-trz (Ndi-trz=2,7-di(4H-1,2,4-triazol-4-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) was synthesized through a solvothermal method. Its rational design using a naphthalene diimide (Ndi) core allowed the formation of a four-fold interpenetrated pcu (primitive cubic) topology.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!