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Advances in cryo-electron microscopy (cryoEM) for structure-based drug discovery.
Expert Opin Drug Discov
January 2025
Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA, USA.
Introduction: Macromolecular X-ray crystallography (XRC), nuclear magnetic resonance (NMR), and cryo-electron microscopy (cryoEM) are the primary techniques for determining atomic-level, three-dimensional structures of macromolecules essential for drug discovery. With advancements in artificial intelligence (AI) and cryoEM, the Protein Data Bank (PDB) is solidifying its role as a key resource for 3D macromolecular structures. These developments underscore the growing need for enhanced quality metrics and robust validation standards for experimental structures.
View Article and Find Full Text PDFSpectroscopic characterization of radicals formed by hydrogen-atom abstraction from γ-valerolactone and γ-butyrolactone.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Laboratory of Molecular Spectroscopy, Institute of Chemistry, ELTE Eötvös Loránd University, PO Box 32, H-1518 Budapest, Hungary; Centre for Astrophysics and Space Science, ELTE Eötvös Loránd University, PO Box 32, H-1518 Budapest, Hungary. Electronic address:
γ-valerolactone (GVL) and its unmethylated counterpart, γ-butyrolactone (GBL), are important compounds with a wide range of potential uses. For example, GVL is proposed as an ideal alternative renewable energy source, while GBL can be utilized as an electrolyte. Understanding the combustion mechanisms of these compounds is crucial for optimizing their use as energy sources and monitoring the products formed during combustion.
View Article and Find Full Text PDFET-PROTACs: modeling ternary complex interactions using cross-modal learning and ternary attention for accurate PROTAC-induced degradation prediction.
Brief Bioinform
November 2024
Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, Hunan 410003, China.
Motivation: Accurately predicting the degradation capabilities of proteolysis-targeting chimeras (PROTACs) for given target proteins and E3 ligases is important for PROTAC design. The distinctive ternary structure of PROTACs presents a challenge to traditional drug-target interaction prediction methods, necessitating more innovative approaches. While current state-of-the-art (SOTA) methods using graph neural networks (GNNs) can discern the molecular structure of PROTACs and proteins, thus enabling the efficient prediction of PROTACs' degradation capabilities, they rely heavily on limited crystal structure data of the POI-PROTAC-E3 ternary complex.
View Article and Find Full Text PDFAre metal-based antibacterial gels a potential alternative for disinfection in contemporary endodontics?
Evid Based Dent
January 2025
Doctoral Research Fellow and Specialty Trainee (Endodontics), School of Dental Sciences, Faculty of Medical Sciences, Newcastle University, Newcastle Upon Tyne, UK.
Aims: This study aimed to assess the effectiveness of a novel antimicrobial gel, containing copper and silver nanoparticles, for use in root canal disinfection.
Methods: Copper and silver-based gels were created in-house, using a support network of biocompatible polymers, including polyvinyl alcohol (PVA), polyvinyl pyrrolidone (PVP), and polyethylene glycol (PEG). Six experimental groups were created, three containing silver ions and three copper ions, where the PVA, PVP and PEG ratios were also adjusted in each group to test the gel's physical state.
Non-lethal sampling of phalanges for heavy metal bioaccumulation in Pelophylax nigromaculatus from historical mercury mining areas in Southwestern China.
Sci Rep
December 2024
College of A&F Engineering and Planning, Tongren University, Tongren, 554300, China.
The Wanshan mercury mining area (WMMA) in Guizhou Province, China, has been identified as a region at high ecological risk owing to heavy metal contamination. This study employed non-lethal sampling methods, using the phalanges of Pelophylax nigromaculatus in the WMMA as analytical material. Ten heavy metal (metalloid) elements were selected for analysis, including Hg, Cr, Mn, Ni, Cu, Zn, Cd, Pb, As, and Se.
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