New hybrid structures based on memantine and edaravone molecules, in which the pyrazolone ring and adamantane fragments are linked by an alkyl linker, were synthesized. It was found that, in addition to the ability to block the intrachannel site of NMDA receptors, the new hybrid compounds exhibit the property of blockers of the allosteric site of NMDA receptors, which is not inherent in memantine and edaravone preparations. The most active hit compound was determined, which, along with the properties of a two-site blocker of the NMDA receptor, exhibits a pronounced activity as an inhibitor of lipid peroxidation, similarly to the drug edaravone.
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http://dx.doi.org/10.1134/S1607672923700461 | DOI Listing |
Sci Rep
December 2024
School of Materials Science and Engineering, Liaocheng University, Liaocheng, 252059, Shandong, China.
The welding of titanium alloys is an important topic in today's industrial field, and the interaction between the solder and the base material is crucial for the quality of the welded parts. The structural, elastic, electronic, and thermal properties of Ti-Al-Me (Me = Cu, Fe and Ni) alloys (TAMs) with the face-centered cubic structures were investigated using plane-wave pseudo potential method in the framework of density functional theory. Based on the calculated elastic constants combined with empirical and semi-empirical formulas, physical properties including ductility/brittleness, hardness and anisotropy were calculated.
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December 2024
Department of Computer Science and Engineering, University of Notre Dame, Notre Dame, IN, 46556, USA.
The Quantum Computing for Drug Discovery Challenge, held at the 42nd International Conference on Computer-Aided Design (ICCAD) in 2023, was a multi-month, research-intensive competition. Over 70 teams from more than 65 organizations from 12 different countries registered, focusing on the use of quantum computing for drug discovery. The challenge centered on designing algorithms to accurately estimate the ground state energy of molecules, specifically OH+, using quantum computing techniques.
View Article and Find Full Text PDFBMC Genomics
December 2024
College of Physics and Electronic Information, Gannan Normal University, Ganzhou, 341000, Jiangxi, China.
Long non-coding RNAs (lncRNAs) play crucial roles in numerous biological processes and are involved in complex human diseases through interactions with proteins. Accurate identification of lncRNA-protein interactions (LPI) can help elucidate the functional mechanisms of lncRNAs and provide scientific insights into the molecular mechanisms underlying related diseases. While many sequence-based methods have been developed to predict LPIs, efficiently extracting and effectively integrating potential feature information that reflects functional attributes from lncRNA and protein sequences remains a significant challenge.
View Article and Find Full Text PDFInt J Biol Macromol
December 2024
Institute for Complex Systems, National Research Council, Piazzale Aldo Moro 5, 00185 Rome, Italy; Department of Physics, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy. Electronic address:
Polyelectrolyte complexes (PECs), formed via the self-assembly of oppositely charged polysaccharides, are highly valued for their biocompatibility, biodegradability, and hydrophilicity, offering significant potential for biotechnological applications. However, the complex nature and lack of insight at a molecular level into polyelectrolytes conformation and aggregation often hinders the possibility of achieving an optimal control of PEC systems, limiting their practical applications. To address this problem, an in-depth investigation of PECs microscopic structural organization is required.
View Article and Find Full Text PDFImmunity
December 2024
Department of Immunology, Harvard Medical School, Boston, MA, USA. Electronic address:
Thymic mimetic cells are molecular hybrids between medullary-thymic-epithelial cells (mTECs) and diverse peripheral cell types. They are involved in eliminating autoreactive T cells and can perform supplementary functions reflective of their peripheral-cell counterparts. Current knowledge about mimetic cells derives largely from mouse models.
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