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Chirality engineering-regulated liquid-liquid phase separation of stress granules and its role in chemo-sensitization and side effect mitigation.
J Colloid Interface Sci
January 2025
Department of Oncology, the First Affiliated Hospital with Nanjing Medical University, Nanjing, 210029, PR China. Electronic address:
In recent years, the chiral biological effects of nanomedicines have garnered significant interest. Research has focused on understanding how material chirality affects cellular transcription and metabolism. Stress granules, which are membraneless organelles formed through liquid-liquid phase separation of G3BP1 proteins and related compartments, have been extensively studied and are closely associated with cellular damage repair and metabolism.
View Article and Find Full Text PDFOperando Characterization of Fe in Doped Ni(Fe)OH Catalysts for Electrochemical Oxygen Evolution.
J Am Chem Soc
January 2025
Department of Physics, Alba Nova Research Center, Stockholm University, Stockholm SE-106 91 Sweden.
Iron-doped nickel oxyhydroxides, Ni(Fe)OH, are among the most promising oxygen evolution reaction (OER) electrocatalysts in alkaline environments. Although iron (Fe) significantly enhances the catalytic activity, there is still no clear consensus on whether Fe directly participates in the reaction or merely acts as a promoter. To elucidate the Fe's role, we performed X-ray spectroscopy studies supported by DFT on Ni(Fe)OH electrocatalysts.
View Article and Find Full Text PDFNatural Product Identification and Molecular Docking Studies of Leishmania Major Pteridine Reductase Inhibitors.
Pharmaceuticals (Basel)
December 2024
Department of Biomedical Engineering, School of Engineering Sciences, College of Basic & Applied Sciences, University of Ghana, Legon, Accra P.O. Box LG 77, Ghana.
: Pteridine reductase 1 (PTR1) has been one of the prime targets for discovering novel antileishmanial therapeutics in the fight against Leishmaniasis. This enzyme catalyzes the NADPH-dependent reduction of pterins to their tetrahydro forms. While chemotherapy remains the primary treatment, its effectiveness is constrained by drug resistance, unfavorable side effects, and substantial associated costs.
View Article and Find Full Text PDFEnhancing HDAC Inhibitor Screening: Addressing Zinc Parameterization and Ligand Protonation in Docking Studies.
Int J Mol Sci
January 2025
Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
Precise binding free-energy predictions for ligands targeting metalloproteins, especially zinc-containing histone deacetylase (HDAC) enzymes, require specialized computational approaches due to the unique interactions at metal-binding sites. This study evaluates a docking algorithm optimized for zinc coordination to determine whether it could accurately differentiate between protonated and deprotonated states of hydroxamic acid ligands, a key functional group in HDAC inhibitors (HDACi). By systematically analyzing both protonation states, we sought to identify which state produces docking poses and binding energy estimates most closely aligned with experimental values.
View Article and Find Full Text PDFTowards New Scaffolds for Antimicrobial Activity-In Silico/In Vitro Workflow Introducing New Lead Compounds.
Antibiotics (Basel)
December 2024
Department of Nursing, Faculty of Health Sciences, University of Peloponnese, 22100 Tripolis, Greece.
: The rapid evolution of bacterial resistance and the high cost of drug development have attributed greatly to the dearth in drug design. Computational approaches and natural product exploitation offer potential solutions to accelerate drug discovery. : In this research article, we aimed to identify novel antibacterial hits.
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