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Mol Divers
September 2025
State Key Laboratory Basis of Xinjiang Indigenous Medicinal Plants Resource Utilization, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi, 830011, Xinjiang, China.
Aurora kinases are a group of serine/threonine kinases essential for cell mitosis, comprising Aurora A, B, and C. However, the Aurora B is overexpressed in multiple tumors and the aurone has been proved to exhibit potent inhibitory activity against Aurora B kinase by our group. The indolinone was considered as an aurone scaffold hopping analog, and the indolinone-based Aurora B inhibitor library (3577 molecules) was constructed by FBDD strategy.
View Article and Find Full Text PDFNanoscale
September 2025
Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, Higher Educational Key Laboratory for Nano Biomedical Technology of Fujian Province, The School of Pharmacy, Fujian Medical University, Fuzhou, Fujian 350122, People's Republic of China.
The rational design of non-precious metal catalysts as a replacement for Pd is of great importance for catalyzing various important chemical reactions. To realize this purpose, the palladium-like superatom NbN was doped into a defective graphene quantum dot (GQD) model with a double-vacancy site to design a novel single superatom catalyst, namely, NbN@GQD, based on density functional theory (DFT), and its catalytic activity for the Suzuki reaction was theoretically investigated. Our results reveal that this designed catalyst exhibits satisfactory activity with a small rate-limiting energy barrier of 25.
View Article and Find Full Text PDFJ Chem Theory Comput
September 2025
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria.
We present a novel, flexible framework for electronic structure interfaces designed for nonadiabatic dynamics simulations, implemented in Python 3 using concepts of object-oriented programming. This framework streamlines the development of new interfaces by providing a reusable and extendable code base. It supports the computation of energies, gradients, various couplings─like spin-orbit couplings, nonadiabatic couplings, and transition dipole moments─and other properties for an arbitrary number of states with any multiplicities and charges.
View Article and Find Full Text PDFHepatology
September 2025
Department of Pathology, Department of Molecular Biology, Moores Cancer Center, University of California San Diego, La Jolla, CA 92037, USA.
Background And Aims: So far, there is no effective mechanism-based therapeutic agent tailored for liver tumors. Immune checkpoint inhibitors (ICIs) have demonstrated limited efficacy in liver cancer, often associated with severe adverse effects. Although poly-inosinic:cytidylic acid (polyIC) has shown an adjuvant effect when combined with anti-PD-L1 antibody (αPD-L1) in treating liver tumors in animal models, its systemic toxicity limits its clinical utility.
View Article and Find Full Text PDFAnal Chem
September 2025
School of Pharmacy, Health Science Center, Xi'an Jiaotong University, Xi'an 710061, China.
The novel multifunctional theranostic platform is highly regarded in clinical applications, often achieving desired outcomes in real-time tumor monitoring and personalized treatment. Paramagnetic micron/nanoparticles often exhibit strong magnetic resonance imaging (MRI) contrast and high photothermal conversion efficiency, making them a powerful alternative to small-molecule contrast agents for MRI diagnostics. Additionally, these particles possess high modifiability, making them highly promising for clinical use in dual-modal imaging-guided personalized tumor therapy.
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