engleski

Modeling biological activity of imidazolium oximes

The aim of this work was to develop and evaluate QSAR model for estimating biological activity of imidazolium oximes. Biological activity is characterized by acute toxicity (LD50) determined in male mice. Imidazolium oximes are characterized by molecular connectivity indices (MCI) and quantum-chemical descriptors. The semiempirical quantum mechanical method PM3 (MOPAC version 6.0) was used to calculate various quantum chemical parameters for imidazolium compounds. Multiple linear regression was used for correlations between biological activity and calculated descriptors.The scope was to determine the most important factors influencing biological activity.

imidazolium oximes; acute toxicity; modeling

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