3D-QSAR and docking studies of a series of β -carboline derivatives as antitumor agents of PLK1

An alignment-free,three dimensional quantitative structure-activity relationship (3d-qsar) analysis has been performed on a series of β-carboline derivatives as potent antitumor agents toward hepg2 human tumor cell lines. a highly descriptive and predictive 3d-qsar model was obtained through the calculation of alignment-independent descriptors (grind descriptors) using almond software. for a training set of 30 compounds,pls analyses result in a three-component model which displays a squared correlation coefficient (r2) of 0.957 and a standard deviation of the error of calculation (sdec) of 0.116. validation of this model was performed using leave-one-out,q2loo of 0.85,and leave-multiple-out. this model gives a remarkably high r 2 pred(0.66) for a test set of 10 compounds. docking studies were performed to investigate the mode of interaction between β-carboline derivatives and the active site of the most probable anticancer receptor,polo-like kinase protein. © 2014 jahan b. ghasemi and valentin davoudian.