Metal ion detection is of paramount importance for health monitoring. The host should properly accommodate the desired ion and be selective with respect to other potential guests, which makes devising ion sensors a demanding task. Recently (Phys. Chem. Chem. Phys. 2023, 25, 32656), we suggested a procedure for a computational design of crown ethers that can capture magnesium ions. In the present contribution we apply the same approach to search for Mg trap with thiophene units, in accord with proposed hosts for Na and K ions (Adv. Funct. Mater. 2016, 26, 514). Additionally, we present a procedure based on the combination of Density Functional Theory based Molecular Dynamics and the Interacting Quantum Fragments methodology for determination of host-guest interaction and binding energies in a model with a large number of explicit solvent molecules. The presented strategy could be applied for identification of the right host for an arbitrary guest.
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http://dx.doi.org/10.1002/cplu.202400599 | DOI Listing |
Inorg Chem
January 2025
Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
Luminescent chiral metal-organic frameworks (CMOFs) are promising candidates for the enantioselective sensing of important chiral molecules. Herein, we report the synthesis and characterization of Zn and Cd CMOFs based on 1,1'-bi-2-naphthol (BINOL)-derived 3,3',6,6'-tetra(benzoic acids), H-OEt and H-OH. Four CMOFs, -OEt, -OH, -OEt, and -OH, based on these ligands were crystallographically characterized.
View Article and Find Full Text PDFChemistry
January 2025
State Key Laboratory of NBC Protection for Civilian, State Key Laboratory of NBC Protection for Civilian,, Beijing, CHINA.
The root ducts play an important role in the plant's transport of nutrients from the soil. Based on the selective transport characteristics of plant roots, amino pillar[6]arene bionic porous root sub-nano channel membrane were constructed to remove Imazamox. Imazamox (IM) is an effective imidazolinone herbicide frequently utilized in soybean fields to control a wide range of annual grasses and broad-leaved weeds.
View Article and Find Full Text PDFNat Commun
January 2025
College of Chemistry, Nankai University, Tianjin, China.
Pathogenic intracellular bacteria pose a significant threat to global public health due to the barriers presented by host cells hindering the timely detection of hidden bacteria and the effective delivery of therapeutic agents. To address these challenges, we propose a tandem diagnosis-guided treatment paradigm. A supramolecular sensor array is developed for simple, rapid, accurate, and high-throughput identification of intracellular bacteria.
View Article and Find Full Text PDFColloids Surf B Biointerfaces
January 2025
Key Laboratory of Fermentation Engineering (Ministry of Education), Cooperative Innovation Center of Industrial Fermentation (Ministry of Education & Hubei Province), National "111" Center for Cellular Regulation and Molecular Pharmaceutics, Glyn O. Phillips Hydrocolloid Research Centre at HBUT, School of Life and Health Sciences, Hubei University of Technology, Wuhan, 430068, China; Ministry-of-Education Key Laboratory for the Green Preparation and Application of Functional Materials, Hubei Key Laboratory of Polymer Materials, College of Health Science and Engineering, School of Materials Science and Engineering, Hubei University, Wuhan 430062, China. Electronic address:
The integration of photothermal therapy (PTT) and gas therapy (GT) on a nanoplatform shows great potential in cancer treatment. In this paper, a tumor-targeted near-infrared/ultraviolet (NIR/UV) triggered PTT/GT synergistic therapeutic nanoplatform, PB-CD-PLL(NF)-FA, was designed based on Prussian blue (PB) nanoparticles, 5-chloro-2-nitrobenzotrifluoro (NF)-grafted polylysine (PLL(NF)), and folic acid (FA). PB serves as a core to load PLL(NF) through host-guest interaction and can further modify FA.
View Article and Find Full Text PDFPharmaceutics
January 2025
Integrative Health and Environmental Analysis Research Laboratory, Department of Analytical Chemistry, Institute of Chemistry, Eötvös Loránd University, 1117 Budapest, Hungary.
Cyclodextrins can serve as carriers for various payloads, utilizing their capacity to form unique host-guest inclusion complexes within their cavity and their versatile surface functionalization. Recently, cationic cyclodextrins have gained considerable attention, as they can improve drug permeability across negatively charged cell membranes and efficiently condense negatively charged nucleic acid due to electrostatic interactions. This review focuses on state-of-the-art and recent advances in the construction of cationic cyclodextrin-based delivery systems.
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