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  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Journal of computer aided molecular design 7 (1993), S. 183-198 
    ISSN: 1573-4951
    Schlagwort(e): QSAR ; Conformational analysis ; Prostaglandin synthase ; Antiinflammatory ; Amfenac
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary The new nonsteroidal antiinflammatory drug (NSAID) arylacetic amfenac (2-amino-3-benzoylphenylacetic acid) and 19 substituted derivatives were studied in order to correlate the biological activities with the structure-related parameters. The geometry of amfenac in neutral and anionic form was totally optimized, starting from standard geometries and crystallographic data, using semiempirical AM1 and MNDO quantum-mechanical methods. Conformational analysis shows the existence of a rigid structure for rotations of the acetic acid chain (α°) and the central carbonyl group (γ°) around the bonds with the phenylamine ring, whereas the carboxyl group (β°) and the phenyl ring of the benzoyl group (δ°) can rotate almost freely. Electrostatic potential maps were analyzed and showed that the electrostatic orientation effect seems to make an important contribution to the binding of the active compounds to prostaglandin synthase. An electrostatic orientation model of the binding site is proposed. The frontier orbital charge distribution was also described for each compound. On the other hand, steric, electronic and hydrophobic (log P) parameters were calculated and QSAR analysis showed that the most significant parameter for the antiinflammatory activity was the π-electron density of the HOMO orbital in the second aromatic ring. These results suggest a possible electronic charge transfer between the aromatic fragments and the receptor.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    ISSN: 1573-6628
    Schlagwort(e): HIV ; zidovudine ; pregnant ; women ; testing
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Abstract Objective: To determine whether knowledge of zidovudine treatment to reduce the risk of mother-to-child transmission of HIV increases the likelihood of HIV testing among women of childbearing age at increased risk for HIV infection. Method: Data from two samples were analyzed. The Young Women Survey was a population-based, door-to-door survey of 2,545 women aged 18 to 29 years who were living in lower-income neighborhoods. For the Perinatal Survey, women receiving prenatal care or who had delivered within the previous six months (N = 850) were recruited at randomly selected sites. Most (71.2%) of these participants were covered by public payment sources for their prenatal care. Data were collected within California counties with high rates of HIV among newborns, high rates of HIV among female clients of alternative test sites, and high rates of AIDS among female injection drug users. Most participants from both surveys were women of color. Results: Participants who knew about zidovudine therapy for HIV-positive pregnant women were more likely to have had an HIV test, regardless of race/ethnicity, age, education, or number of previous births. The majority of women (79.3%) from both samples stated that they were more likely to take a test for HIV knowing about zidovudine treatment. Conclusions: HIV educators should include information on zidovudine therapy in campaigns designed to promote HIV testing among women. Prenatal care providers should incorporate a brief discussion about the benefits of zidovudine treatment when providing HIV counseling to patients.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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