10 research outputs found
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
<div><p>GRAPHICAL ABSTRACT</p><p></p></div
Phosphonium-Iodonium Ylides with Heteroatomic Groups in the Synthesis of Annelated P‑Containing Heterocycles
The preparation and chemistry of
novel sulfonyl- and phosphoryl-derived
λ<sup>3</sup>-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 heterocycleî—¸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
λ<sup>3</sup>-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 heterocycleî—¸phosphininopyrazole
Three-Component Heterocyclization of <i>gem</i>-Bromofluorocyclopropanes with NOBF<sub>4</sub>: 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 NOBF<sub>4</sub>: 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 NOBF<sub>4</sub>: 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 CuÂ(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 pyridoÂ[2,1-<i>b</i>]Â[1,3,5]Âthiadiazines 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