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Organocatalyzed Diels-Alder Reactions: Unexplored Hydrogen Bond Donor Catalysts.
Chempluschem
March 2025
Vrije Universiteit Amsterdam, Chemistry & Pharmaceutical Sciences, De Boelelaan 1083, 1081 HV, Amsterdam, NETHERLANDS, KINGDOM OF THE.
We have quantum chemically investigated the catalytic effect of hydrogen bonding organocatalysts, (H2N)2C=X (X = O, S, Se, NH, PH, AsH, CH2, SiH2 GeH2), such as urea, on the classic Diels-Alder reaction. All studied hydrogen bond donor catalysts enhance the Diels-Alder reaction between acrolein and 1,3-butadiene to a similar extent. Our activation strain and Kohn-Sham molecular orbital analyses show that these organocatalysts lower the reaction barrier by polarizing the p-orbitals away from the reactive carbon atoms of acrolein, reducing the Pauli repulsion between the reactants.
View Article and Find Full Text PDFOxygen-excluded nanoimaging of polymer blend films.
Sci Adv
March 2025
Department of Chemistry, Hanyang University, Seoul 04763, Republic of Korea.
Polymer blend films exhibit unique properties and have applications in various fields. However, understanding their nanoscale structures and polymer component distributions remains a challenge. To address this limitation, we have developed a super-resolution fluorescence microscopy-based technique called oxygen-excluded nanoimaging.
View Article and Find Full Text PDFRevealed Preferential Short-Range Anion Ordering in Disordered RbMOF (M = Nb, Ta) Pyrochlore-Type Oxyfluorides.
Inorg Chem
March 2025
Institut des Molécules et Matériaux du Mans (IMMM)─UMR 6283 CNRS, Le Mans Université, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, France.
Describing the crystal structure of disordered materials with mixed-occupancy crystallographic sites is essential for understanding their physicochemical properties and designing new materials tuned to their targeted functionalities. Here, we investigate the structure of RbMOF (M = Nb, Ta) pyrochlore-type oxyfluorides using a multimodal approach that combines experimental and computational techniques. Rietveld structural refinement of powder X-ray powder diffraction (PXRD) data confirmed that these oxyfluorides are isostructural, and their average crystal structure is disordered.
View Article and Find Full Text PDFDeciphering the structural consequences of R83 and R152 methylation on DNA polymerase β using molecular modeling.
PLoS One
March 2025
Department of Physics, Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates.
DNA polymerase β, a member of the X-family of DNA polymerases, undergoes complex regulations both in vitro and in vivo through various posttranslational modifications, including phosphorylation and methylation. The impact of these modifications varies depending on the specific amino acid undergoing alterations. In vitro, methylation of DNA polymerase β with the enzyme protein arginine methyltransferase 6 (PRMT6) at R83 and R152 enhances polymerase activity by improving DNA binding and processivity.
View Article and Find Full Text PDFVedolizumab for prevention of lower-GI acute GVHD in the Japanese subgroup analysis of the phase 3 GRAPHITE study.
Int J Hematol
March 2025
Department of Hematology, Hokkaido University Faculty of Medicine, Sapporo, Japan.
In the randomized, double-blind, phase 3 GRAPHITE study (NCT03657160), anti-αβ integrin antibody vedolizumab showed greater efficacy than placebo for prevention of lower-gastrointestinal (GI) acute graft-versus-host disease (aGVHD) after unrelated allogenic hematopoietic stem cell transplantation (allo-HSCT). This post hoc analysis assessed the efficacy and safety of vedolizumab versus placebo for lower-GI aGVHD prevention in Japanese and non-Japanese patients, when added to standard GVHD prophylaxis (calcineurin inhibitor + methotrexate/mycophenolate mofetil + / - anti-thymocyte globulin [ATG]). The analysis included 35 (18 vedolizumab-treated, 17 placebo-treated) Japanese and 298 (150 vedolizumab-treated, 148 placebo-treated) non-Japanese patients.
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