QSAR modeling for acute toxicity prediction of fluroquinolone antibiotics by using software

Fluoroquinolones are a class of antibiotics known as antibacterial agents, which kills pathogenic bacteria. Quantitative structure-activity relationship (QSAR) plays an important role in toxicity prediction. The present study deals with acute toxicity prediction as LD50 (median lethal dose) values of fluoroquinolone antibiotics in rat by oral exposure through QSAR modeling software package. The comparisons were made between existing LD50 values through bioassay (experimental) from PubChem (ChemIDplus) database and predicted LD50 values by using T.E.S.T. (Toxicity Estimation Software Tool) for fluoroquinolone antibiotics oral administration in rat. Among the selected 23 fluoroquinolones, experimental data of only 8 fluoroquinolones were obtained and LD50 values were predicted of these 8 compounds. The present predicted LD50 values from T.E.S.T. for acute toxicity results of six fluroquinolones viz. ciprofloxacilin, ofloxacin, lomefloxacin, fleroxacin, levofloxacin and prulifloxacin were higher while other two fluroqunolones viz. enoxacin and norfloxacin were lower in comparison to experimental values. This software helps to predict the exact LD50 values when compared to experimental data were reported in range (>2000 to >5000 mg/kg). This is a preliminary observation as easy screening of LD50 values with the particular software package. Further study may be relevant with other softwares to compare the predicted data.