MM-GBSA and MM-PBSA performance in activity evaluation of AMPA receptor positive allosteric modulators

MM-GBSA and MM-PBSA performance in activity evaluation of AMPA receptor positive allosteric modulator

Immobilized Phthalocyanine Aluminum Complexes in Synthesis of α–Aminophosphonates. Phosphorylation of Various Imines

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Phosphonium-Iodonium Ylides with Heteroatomic Groups in the Synthesis of Annelated P‑Containing Heterocycles

The preparation and chemistry of novel sulfonyl- and phosphoryl-derived λ³-iodanes are reported. These compounds with three different heteroatoms attached to a negatively charged C atom represent potentially useful reagents that combine in one molecule the synthetic advantages of a phosphonium ylide and an iodonium salt. Specifically, they can react with a number of acetylenes, leading to hitherto unknown sulfonyl- and phosphoryl-substituted phosphinolines, phosphininothiophenes, and a novel type of annelated P-containing heterocyclephosphininopyrazole

Phosphonium-Iodonium Ylides with Heteroatomic Groups in the Synthesis of Annelated P‑Containing Heterocycles

The preparation and chemistry of novel sulfonyl- and phosphoryl-derived λ³-iodanes are reported. These compounds with three different heteroatoms attached to a negatively charged C atom represent potentially useful reagents that combine in one molecule the synthetic advantages of a phosphonium ylide and an iodonium salt. Specifically, they can react with a number of acetylenes, leading to hitherto unknown sulfonyl- and phosphoryl-substituted phosphinolines, phosphininothiophenes, and a novel type of annelated P-containing heterocyclephosphininopyrazole

Three-Component Heterocyclization of <i>gem</i>-Bromofluorocyclopropanes with NOBF₄: Access to 4‑Fluoropyrimidine <i>N</i>‑Oxides

Novel three-component heterocyclization involving <i>gem</i>-bromofluorocyclopropanes, nitrosyl tetrafluoroborate, and a molecule of the solvent (nitrile) yielding previously unknown fluorinated pyrimidine <i>N</i>-oxides is described. A two-step synthetic approach to 4-fluoropyrimidine <i>N</i>-oxides from alkenes under mild conditions is developed using this reaction. Mechanistic aspects of the heterocyclization are discussed

Three-Component Heterocyclization of <i>gem</i>-Bromofluorocyclopropanes with NOBF₄: Access to 4‑Fluoropyrimidine <i>N</i>‑Oxides

Novel three-component heterocyclization involving <i>gem</i>-bromofluorocyclopropanes, nitrosyl tetrafluoroborate, and a molecule of the solvent (nitrile) yielding previously unknown fluorinated pyrimidine <i>N</i>-oxides is described. A two-step synthetic approach to 4-fluoropyrimidine <i>N</i>-oxides from alkenes under mild conditions is developed using this reaction. Mechanistic aspects of the heterocyclization are discussed

Three-Component Heterocyclization of <i>gem</i>-Bromofluorocyclopropanes with NOBF₄: Access to 4‑Fluoropyrimidine <i>N</i>‑Oxides

Novel three-component heterocyclization involving <i>gem</i>-bromofluorocyclopropanes, nitrosyl tetrafluoroborate, and a molecule of the solvent (nitrile) yielding previously unknown fluorinated pyrimidine <i>N</i>-oxides is described. A two-step synthetic approach to 4-fluoropyrimidine <i>N</i>-oxides from alkenes under mild conditions is developed using this reaction. Mechanistic aspects of the heterocyclization are discussed

Menthols as Chiral Auxiliaries for Asymmetric Cycloadditive Oligomerization: Syntheses and Studies of β‑Proline Hexamers

To produce a novel class of structurally ordered poly-β-prolines, an emergent method for synthesizing chiral β-peptide molecular frameworks was developed based on 1,3-dipolar cycloaddition chemistry of azomethine ylides. Functionalized short β-peptides with up to six monomeric residues were efficiently synthesized in homochiral forms using a cycloadditive oligomerization approach. X-ray, NMR, and CD structural analyses of the novel β-peptides revealed secondary structure features that were generated primarily by <i>Z</i>/<i>E</i>-β-peptide bond isomerism. Anticancer <i>in cellulo</i> activity of the new β-peptides toward hormone-refractory prostate cancer cells was observed and was dependent on the absolute configuration of the stereogenic centers and the chain length of the β-proline oligomers

Mixed Valence Copper(I,II) Binuclear Complexes with Unexpected Structure: Synthesis, Biological Properties and Anticancer Activity

We have synthesized and characterized a panel of new binuclear mixed valence Cu­(I,II) complexes containing substituted 2-alkylthio-5-arylmethylene-4<i>H</i>-imidazolin-4-ones with unusual structure. These complexes are shown to be cytotoxic for various cell lines. We have found that these compounds did not intercalate DNA, inhibited number of polymerases (telomerase predominantly), accumulated in the cell nucleus, and caused DNA degradation. Preliminary studies revealed that lead compound inhibited human breast adenocarcinoma growth in mice model

Inhibitors of Tick-Borne Flavivirus Reproduction from Structure-Based Virtual Screening

Flaviviruses form a large family of enveloped viruses affecting millions of people over the world. To date, no specific therapy was suggested for the infected people, making the treatment exclusively symptomatic. Several attempts were performed earlier for the design of fusion inhibitors for mosquito-borne flaviviruses, whereas for the tick-borne flaviviruses such design had not been performed. We have constructed homology models of envelope glycoproteins of tick-transmitted flaviviruses with the detergent binding pocket in the open state. Molecular docking of substituted 1,4-dihydropyridines and pyrido­[2,1-<i>b</i>]­[1,3,5]­thiadiazines was made against these models, and 89 hits were selected for the in vitro experimental evaluation. Seventeen compounds showed significant inhibition against tick-borne encephalitis virus, Powassan virus, or Omsk hemorrhagic fever virus in the 50% plaque reduction test in PEK cells. These compounds identified through rational design are the first ones possessing reproduction inhibition activity against tick-borne flaviviruses