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QSAR analysis of BABQ compounds via calculated molecular descriptors : Sisir Nandi, Manish C. Bagchi
Nandi, Sisir, 1979- ; Bagchi, Manish C.
We attempted to formulate quantitative structure-activity relationship modeling of 2,5-bis(1-Aziridinyl) 1,4-benzoquinone (BABQ) compounds according to calculated molecular descriptors. Various ...molecular descriptors such as physicochemical, constitutional, geometrical, electrostatic, and topological indices of such compounds have been calculated and QSAR models have been developed considering in vitro and in vivo biological activities. To establish a relationship between activity and structural descriptors of BABQ compounds, it is essential to develop a regression or an input- output model. Because the number of molecular descriptors greatly exceeds the number of observations, conventional regression methodologies are not useful in such studies. Hence, we developed QSAR models based on a large set of theoretical molecular descriptors using ridge regression methodology, which overcomes this limitation and also because the independent variables are highly intercorrelated. Finally, we applied the model for prediction of a promising new BABQ compound expected to be highly active, and it is seen that our model is in good agreement with the hypothesis in terms of in vitro and in vivo activities.
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