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Understanding the selectivity of nonsteroidal anti-inflammatory drugs for cyclooxygenases using quantum crystallography and electrostatic interaction energy.
IUCrJ
March 2025
Faculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, 02-093 Warsaw, Poland.
Quantum crystallography methods have been employed to investigate complex formation between nonsteroidal anti-inflammatory drugs (NSAIDs) and cyclooxygenase (COX) enzymes, with particular focus on the COX-1 and COX-2 isoforms. This study analyzed the electrostatic interaction energies of selected NSAIDs (flurbiprofen, ibuprofen, meloxicam and celecoxib) with the active sites of COX-1 and COX-2, revealing significant differences in binding profiles. Flurbiprofen exhibited the strongest interactions with both COX-1 and COX-2, indicating its potent binding affinity.
View Article and Find Full Text PDFActivation and Catalysis of Methane over Metal-Organic Framework Materials.
Acc Mater Res
January 2025
Department of Chemistry, University of Manchester, Manchester M13 9PL, U.K.
Methane (CH), which is the main component of natural gas, is an abundant and widely available carbon resource. However, CH has a low energy density of only 36 kJ L under ambient conditions, which is significantly lower than that of gasoline (. 34 MJ L).
View Article and Find Full Text PDFDeep eutectic solvent-enabled lignocellulosic biomass valorization: Toward understanding of biomass pretreatment, lignin dissolution, and lignin's antioxidant activity.
Int J Biol Macromol
January 2025
State Key Laboratory of Organic-Inorganic Composites, College of Life Science and Technology, Beijing University of Chemical Technology, No. 15 East Road of North Third Ring Road, Chao Yang District, Beijing 100029, China. Electronic address:
A comprehensive study was conducted to determine the effects of water and ethylene glycol (EG) on biomass pretreatment using a binary deep eutectic solvent (DES) containing choline chloride and acetic acid (1ChCl3AC) at a mole ratio of 1:3. Different quantities of water and EG were combined with 1ChCl3AC to pretreat wheat straw, miscanthus, eucalyptus, and sorghum stalk at 130 °C for 6 h. The changes in nanopore structure and surface roughness of wet biomass, as well as biomass crystallinity after 1ChCl3AC-based pretreatment were investigated using XRD and small-angle neutron scattering (SANS).
View Article and Find Full Text PDFInfluence of elevated temperature exposure on the residual compressive strength and radiation shielding efficiency of ordinary concrete incorporating granodiorite and ceramic powders.
Sci Rep
January 2025
Physics Department, Faculty of Science, Fayoum University, Fayoum, Egypt.
This research investigates the potential of utilizing types of construction waste as partial cement replacements within concrete formulations. Notably, granodiorite and ceramic powders were introduced at varying substitution ratios. The impact of these waste materials on the compressive strength and radiation shielding effectiveness of traditional concrete was evaluated under both ambient and elevated temperature conditions.
View Article and Find Full Text PDFHeterogeneous Frustrated Lewis Pair Catalysts: Rational Structure Design and Mechanistic Elucidation Based on Intrinsic Properties of Supports.
Acc Chem Res
January 2025
The Wolfson Catalysis Centre, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K.
ConspectusThe discovery of reversible hydrogenation using metal-free phosphoborate species in 2006 marked the official advent of frustrated Lewis pair (FLP) chemistry. This breakthrough revolutionized homogeneous catalysis approaches and paved the way for innovative catalytic strategies. The unique reactivity of FLPs is attributed to the Lewis base (LB) and Lewis acid (LA) sites either in spatial separation or in equilibrium, which actively react with molecules.
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