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Medicinal-Pharmaceutical Chemistry Commons™
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Full-Text Articles in Medicinal-Pharmaceutical Chemistry
Synthesis, Structural Studies And Desilylation Reactions Of Some N-2-(Trimethylsilyl)Ethyl-N-Nitrosocarbamates, Arpitha Thakkalapally, Vladimir Benin
Synthesis, Structural Studies And Desilylation Reactions Of Some N-2-(Trimethylsilyl)Ethyl-N-Nitrosocarbamates, Arpitha Thakkalapally, Vladimir Benin
Chemistry Faculty Publications
The present report describes the preparation and characterization of several N-2-(trimethylsilyl)ethyl-N-nitrosocarbamates, designed as precursors to thermally unstable secondary N-nitrosocarbamate anions via fluoride-assisted cleavage. X-ray structural studies demonstrate that the core N-nitrosocarbamate moiety has a nearly planar geometry, with an s-E orientation at the N–N bond. DFT calculations (B3LYP/6-31+G(d)) reproduce accurately the structural features of the title compounds and detailed conformational analysis at the same level of theory addresses the long-standing issue of preferred geometries for three classes of related structures: N-nitrosocarbamates, N-nitrosoureas and N-nitrosoamides. Desilylation studies demonstrate that both the …
Modifications Of Human Βa1/Βa3-Crystallins Include S-Methylation, Glutathiolation, And Truncation, Veniamin N. Lapko, Ronald Cerny, David L. Smith, Jean B. Smith
Modifications Of Human Βa1/Βa3-Crystallins Include S-Methylation, Glutathiolation, And Truncation, Veniamin N. Lapko, Ronald Cerny, David L. Smith, Jean B. Smith
Ronald Cerny Publications
Disulfide bonding of lens crystallins contributes to the aggregation and insolubilization of these proteins that leads to cataract. A high concentration of reduced glutathione is believed to be key in preventing oxidation of crystallin sulfhydryls to form disulfide bonds. This protective role is decreased in aged lenses because of lower glutathione levels, especially in the nucleus. We recently found that human [1]-crystallins undergo S-methylation at exposed cysteine residues, a reaction that may prevent disulfide bonding. We report here that βA1/A3-crystallins are also methylated at specific cysteine residues and are the most heavily methylated of the human lens crystallins. Among the …
Combining Structure-Based Drug Design And Pharmacophores, Renate Griffith, T. T. T. Luu, James A. Garner, Paul A. Keller
Combining Structure-Based Drug Design And Pharmacophores, Renate Griffith, T. T. T. Luu, James A. Garner, Paul A. Keller
Faculty of Science - Papers (Archive)
Development towards integrated computer-aided drug design methodologies is presented by utilising crystal structure complexes to produce structure-based pharmacophores. These novel pharmacophores represent the ligand features that are involved in interactions with the target protein, as well as the space around the ligand occupied by the protein. The protein-ligand complexes can also yield information about all interactions that ligands could potentially form with the binding site, as well as about the size of the binding cavity. Together, these describe a 'superligand', which can also be viewed as a pharmacophore. Various types of novel pharmacophores are discussed and compared, using HIV-1 Reverse …