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  • Atomic, Molecular and Optical Physics  (2)
  • Analytical Chemistry and Spectroscopy  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    The relationship between electron densities and the electronic substituent constants for substituted pyridines (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 233-237 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron density at the pyridine nitrogen atom and the π-electron density of the pyridine ring were calculated by the CNDO/2-MO method assuming standard bond lengths and angles. The indices were found to correlate with the pKa values of pyridine derivatives and with the electronic substituent constants of the Hammett type. The correlations were best for four-substituted pyridines, making the routine CNDO/2-MO calculations useful for studies of quantitative relations between structure and biological activity of the compounds.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280206
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The relationship between electron densities and the pKa values in a series of methylpyrazines (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 239-244 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based on the literature values, the pK1 and pK2 for pyrazine and its six methyl derivatives, the correlation with electron density on the nitrogen atoms N1 and N4 was found. The effect of methyl group was proved to be additive. The total electron density, π-electron density, and dipole moments for compounds under study were determined by the CNDO/2-MO method.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280207
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Quantitative relationships between the structure of β-adrenolytic and antihistamine drugs and their retention on an α1-acid glycoprotein HPLC column (1994)
    New York, NY : Wiley-Blackwell
    Biomedical Chromatography 8 (1994), S. 125-129 
    Details
    ISSN: 0269-3879
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Chromatographic retention parameters of a series of 7 β-adrenolytics and of 12 antihistamine drugs were determined employing an α1-acid glycoprotein (AGP) high-performance liquid chromatographic (HPLC) column. For the group of antihistamines capillary electrophoretic (CE) retention was additionally measured in the presence of either AGP or human serum albumin (HSA). Two series of solutes hydrophobicity parameters were obtained by reversed-phase HPLC on an immobilized artificial membrane (IAM) column. The solutes studied were subjected to molecular modelling and the structural descriptors obtained were applied in studies of quantitative structure-retention (protein binding) relationships (QSRR). It was found that retention on AGP correlates well with the literature on physiological protein binding data. This retention was demonstrated to depend on hydrophobicity: to a lesser extent in the case of β-adrenolytics and strongly in the case of antihistamines. Hydrophobicity, along with molecular width and electron excess charge on aliphatic nitrogen was demonstrated to describe retention of antihistamines on AGP. The AGP column is recommended as a convenient reactor for studies of drug-protein interactions. Preliminary CE data do not correlate with the HPLC data.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bmc.1130080306
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    Paper (German National Licenses)
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