In silico toxicity as a tool for harm reduction: A study of new psychoactive amphetamines and cathinones in the context of criminal science.

2-Chloroquinoline-3-carbaldehyde and its substituted products are extremely versatile intermediates for synthesizing a variety of compounds containing quinoline moiety, which find many pharmaceutical and other applications. Quantitative structure-activity relationship (QSAR) plays an important role in toxicity prediction. The present study deals with acute toxicity predictions LD50 (medianlethal dose) values of (3-(2-chloroquinolin-3-yl)oxiran-2-yl)(phenyl) methanone and its derivatives in rat by oral exposure through QSAR modelling software package T.E.S.T. In the present study the toxicity (LD50) is evaluated using a variety of QSAR methodologies, such as hierarchical clustering, the Food and Drug Administration (FDA) MDL, nearest neighbor and a consensus model. For compounds No. 1 to 4, 7, 10 and 11 hierarchical clustering method does not provide the LD50 values; however, other methods have successfully provided the toxicity estimation for the same. The said software helps to predict the exact LD50 values when compared to experimental data reported in the range (>2000 to >5000 mg/kg). This is a preliminary observation from screening of LD50 values using the said software package. Further study may be relevant using other software to compare the predicted data.

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Preveena Narasimhamurthy

Papers

QSAR Modeling for Relative Toxicity Prediction of (3-(2-chloroquinolin-3-yl)oxiran-2-yl)(phenyl)methanone Derivatives