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Single-Molecule Conductance of Staffanes.
Angew Chem Int Ed Engl
January 2025
Department of Chemistry, University of California, 92521, Riverside, California, USA.
We report the first conductance measurements of [n]staffane (bicyclopentane) oligomers in single-molecule junctions. Our studies reveal two quantum transport characteristics unique to staffanes that emerge from their strained bicyclic structure. First, though staffanes are composed of weakly conjugated C-C σ-bonds, staffanes carry a shallower conductance decay value (β=0.
View Article and Find Full Text PDFIn Silico Drug Repurposing Uncovered the Antiviral Potential of the Antiparasitic Drug Oxibendazole Against the Chikungunya Virus.
ACS Omega
June 2024
Programa de Pós-graduação em Ciências e Biotecnologia, Instituto de Biologia, Universidade Federal Fluminense, Niterói, Rio de Janeiro CEP 24210-201, Brazil.
Chikungunya virus (CHIKV) has been reported in over 120 countries and is the causative agent of Chikungunya fever. The debilitating nature of this disease, which can persist months to years after acute infection, drastically impacts the quality of life of patients. Yet, specific antivirals are lacking for the treatment of this disease, which makes the search for new drugs necessary.
View Article and Find Full Text PDFRevisiting Stereoselective Propene Polymerization Mechanisms: Insights through the Activation Strain Model.
Chem Asian J
May 2024
Scuola Superiore Meridionale, Largo San Marcellino 10, 80138, Napoli, Italy.
The stereoelectronic factors responsible for stereoselectivity in propene polymerization with several metallocene and post-metallocene transition metal catalysts have been revisited using a combined approach of DFT calculations, the Activation Strain Model, Natural Energy Decomposition Analysis and a molecular descriptor (%V). There are in most cases two different paths leading to the formation of stereoerrors (SE), and the classical model does not suffice to fully understand stereoregulation. Improving stereoselectivity requires raising the energies of both SE insertion transition states.
View Article and Find Full Text PDFStrain-release alkylation of Asp12 enables mutant selective targeting of K-Ras-G12D.
Nat Chem Biol
September 2024
Department of Cellular and Molecular Pharmacology, Howard Hughes Medical Institute, University of California, San Francisco, CA, USA.
K-Ras is the most commonly mutated oncogene in human cancer. The recently approved non-small cell lung cancer drugs sotorasib and adagrasib covalently capture an acquired cysteine in K-Ras-G12C mutation and lock it in a signaling-incompetent state. However, covalent inhibition of G12D, the most frequent K-Ras mutation particularly prevalent in pancreatic ductal adenocarcinoma, has remained elusive due to the lack of aspartate-targeting chemistry.
View Article and Find Full Text PDFThio- and selenosemicarbazones as antiprotozoal agents against and .
J Enzyme Inhib Med Chem
December 2022
Departamento de Química Orgánica, Facultad de Química, Universidad de Sevilla, Sevilla, Spain.
Herein, we report the preparation of a panel of Schiff bases analogues as antiprotozoal agents by modification of the stereoelectronic effects of the substituents on N-1 and N-4 and the nature of the chalcogen atom (S, Se). These compounds were evaluated towards and . Thiosemicarbazide showed the best trypanocidal profile (epimastigotes), similar to benznidazole (BZ): IC ()=28.
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