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KMID : 0893320010160030115
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Journal of Environmental Toxicology
2001 Volume.16 No. 3 p.115 ~ p.120
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Primary Screening of QSAR Descriptors to Determine Biological Activities of Stilbene Derivatives
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Kim Jae-Hyoun
Koh Dong-Soo
Om Ae-Son
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Abstract
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The predictive screening of various molecular descriptors for predicting cyclooxygenase inhibitor, lipooxygenase inhibitor, leucotriene synthesis inhibitor, leucotriene antagonist activities of Stilbene moieties have been investigated for the application of quantitative structure-activity relationships (QSAR). The biological activities for 36 compounds were computed by the PASS program and molecular descriptors are cited from literatures or calculated, to investigate feasibility of screening relevant descriptors and of their applications among biological endpoints. Fairly good correlations varying from 0.7828 to 0.9032 were obtained using 12 descriptors with 29 Stilbene derivatives and 5 diazo-compounds. Our studies reveal that LogKow, electron density(X), electron density (Y),4th-order valence connectivity and water solubility can be usefully employed to predict biological activities of stilbene derivatives with simple regression models.
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KEYWORD
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