QSAR and docking study of some benzothiazole derivatives as anthelmintics
FA Omer, Hiba H Mahgoub, AEM Saeed
Modeling studies using QSAR and molecular docking methods were performed on a set of benzothiazole derivatives previously studied as effective anthelmintic agents, the method of multiple linear regression (MLR) was explored to build the QSAR model, the model tested showed high performance towards its predictability, having the squared correlation coefficient r2 = 0.8004, correlation coefficient r = 0.8946 and cross-validated squared correlation coefficient Q2 = 0.6597. The predicted model was confirmed by validation method: leave-one-out (LOO) cross validation. The molecular docking study of compounds on 5e0o as the protein target helps to understand and predict the binding modes with the binding sites.
FA Omer, Hiba H Mahgoub, AEM Saeed. QSAR and docking study of some benzothiazole derivatives as anthelmintics. International Journal of Multidisciplinary Research and Development, Volume 5, Issue 12, 2018, Pages 148-151