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Repositioning of Furin inhibitors as potential drugs against SARS-CoV-2 through computational approaches.
J Biomol Struct Dyn
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Laboratory of Biology and Health, URAC 34, Faculty of Sciences, Ben M'Sik Hassan II University of Casablanca, Casablanca, Morocco.
The recent spread of SARS-CoV-2 has led to serious concerns about newly emerging infectious coronaviruses. Drug repurposing is a practical method for rapid development of antiviral agents. The viral spike protein of SARS-CoV-2 binds to its major receptor ACE2 to promote membrane fusion.
View Article and Find Full Text PDFPrediction and Validation of New Targets of NNPCN in Inhibiting Based on Molecular Docking, Dynamics, and Biotechnology.
J Agric Food Chem
January 2025
College of Bioscience and Biotechnology, Hunan Agricultural University, Changsha 410128, China.
The antifungal targets of the new fungicide -(naphthalen-1-yl)-phenazine-1-carboxamide (NNPCN) are still incomplete, limiting its application. To identify potential new targets of NNPCN and facilitate target hunting, a suite of techniques was employed to conduct experiments on . Nine potential targets were identified, exhibiting strong binding affinity to NNPCN, as indicated by binding free energies below -100.
View Article and Find Full Text PDFDesign of ()-3-(5-Thienyl)carboxamido-2-aminopropanoic Acid Derivatives as Novel NMDA Receptor Glycine Site Agonists: Variation in Molecular Geometry to Improve Potency and Augment GluN2 Subunit-Specific Activity.
J Med Chem
January 2025
Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Copenhagen, DK-2100, Denmark.
NMDA receptor ligands have therapeutic potential in neurological and psychiatric disorders. We designed ()-3-(5-thienyl)carboxamido-2-aminopropanoic acid derivatives with nanomolar agonist potencies at NMDA receptor subtypes (GluN12/A-D). These compounds are superagonists at GluN1/2C compared to glycine and partial to full agonists at GluN1/2A and GluN1/2D but display functional antagonism at GluN1/2B due to low agonist efficacy.
View Article and Find Full Text PDFDipnictogen Radical Chemistry: A Dithorium-Supported Distibene Radical Trianion.
J Am Chem Soc
January 2025
Department of Chemistry and Centre for Radiochemistry Research, The University of Manchester, Oxford Road, Manchester M13 9PL, U.K.
Although two examples of σ-bonded -bent [RSbSbR] (R = bulky organo- or Ga-groups) that formally contain the Sb radical trianion moiety are known in p-block chemistry, d- or f-element Sb radical trianion complexes, with or without R-substituents, have remained elusive. Here, we report that reduction of a 77:23 mix of [{Th(Tren)}(μ-η:η-Sb)] (, Tren = {N(CHCHNSiPr)}):[{Th(Tren)}(μ-SbH)] () with 1.5 equiv of KC in the presence of 1.
View Article and Find Full Text PDFPeripheral Evolution of Tanshinone IIA and Cryptotanshinone for Discovery of a Potent and Specific NLRP3 Inflammasome Inhibitor.
J Med Chem
January 2025
College of Pharmaceutical Sciences, State Key Laboratory of Advanced Drug Delivery and Release Systems, Zhejiang University, Hangzhou 310058, China.
Natural products (NPs) continue to serve as an invaluable source in drug discovery, and peripheral evolution of NPs is a highly efficient evolution strategy. Herein, we describe a unified "methyl to amide" peripheral evolution of Tanshinone IIA and Cryptotanshinone for discovery of NLRP3 inflammasome inhibitors. There were 54 compounds designed and prepared, while the chemoinformatic analysis revealed that these evolved NP analogues occupy a unique chemical space.
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