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A comprehensive study of the influence of non-covalent interactions on electron density redistribution during the reaction between acetic acid and methylamine.
J Mol Model
January 2025
Sorbonne Université, CNRS, "De la Molécule aux Nano-Objets : Réactivité, Interactions et Spectroscopies", MONARIS, UMR 8233, 4 Place Jussieu, Paris, 75005, France.
Context: A chemical reaction can be described, from a physicochemical perspective, as a redistribution of electron density. Additionally, non-covalent interactions locally modify the electron density distribution. This study aims to characterize the modification of reactivity caused by the presence of non-covalent interactions such as hydrogen bonds, in a reaction involving the formation of two bonds and the breaking of two others: CH₃COOH + NH₂CH₃ → CH₃CONHCH₃.
View Article and Find Full Text PDF5-(3-(-(Carboxymethyl)naphthalene-2-sulfonamido)phenyl)-1-ethyl-1-pyrrole-2-carboxylic acid as a Keap1-Nrf2 inhibitor for cerebral ischemia/reperfusion injury treatment.
RSC Adv
January 2025
Key Laboratory of Protection, Development and Utilization of Medicinal Resources in Liupanshan Area (Ningxia Medical University), Ministry of Education, School of Pharmacy, Ningxia Medical University 1160 Shengli Street Yinchuan 750004 China
The Keap1 (Kelch-like ECH-Associating Protein 1)-Nrf2 (Nuclear Factor Erythroid 2-Related Factor 2)-ARE (Antioxidant Response Element) signaling pathway plays a crucial role in the oxidative stress response and has been linked to the development and progression of various diseases. Its influence on cerebral ischemia/reperfusion (I/R) injury has garnered significant attention. In our study, we investigated the effect of compound 2, a non-covalent inhibitor of the Keap1-Nrf2 interaction, which was previously discovered by our research group.
View Article and Find Full Text PDFNoncovalent carbon bonding (C-bonding), a recently explored σ-hole interaction, has primarily been characterized through X-ray structural and computational studies. Evidence of C-bonds in solution is scarce, especially in highly polar solvents like DMSO where solvation effects typically overshadow weak non-covalent interactions. In this work, we present three novel spiroisatin-based -acyl hydrazones (1-3) in which C-bonds play a critical role in stabilizing the conformation in solution.
View Article and Find Full Text PDFEvidence of strong O-H⋯C interactions involving apical pyramidane carbon atoms as hydrogen atom acceptors.
Phys Chem Chem Phys
January 2025
University of Belgrade - Faculty of Chemistry, Studentski trg 12-16, Belgrade, Serbia.
Using high-level quantum chemical calculations, we predicted a strong O-H⋯C interaction between the apical carbon atoms of pyramidane and its derivatives and water molecules. Analysis of calculated electrostatic potential maps showed that there are areas of strong negative potential above apical carbon atoms in all studied structures. The results of quantum chemical calculations showed that the O-H⋯C interaction between the hydrogen atom of water and the apical carbon atom of pyramidane derivatives with four -CH substituents is unexpectedly strong, Δ = -7.
View Article and Find Full Text PDFUBE2N: Hope on the Cancer Front, How to Inhibit This Promising Target Prospect?
J Med Chem
January 2025
Université de Caen Normandie, CERMN UR4258, Normandie Univ, F-14000 Caen, France.
UBE2N protein belongs to the UE2s family and plays a crucial role in DNA repair, making it an exciting target for the development of innovative anticancer therapies. With the aim of discovering UBE2N inhibitors (UBE2Ni), this perspective seeks to review and provide elements to guide the design of new compounds. We propose a chemoinformatic structural analysis of the protein and its areas of interaction with its different partners.
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