title: Structural requirements of some 2-(1-propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide derivatives as poly (ADP-ribose) polymerase (PARP) for the treatment of cancer: QSAR approach.
abstract: The present study is aimed to elucidate the structural features of substituted 2-(1-propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide required for poly (ADP-ribose) polymerase inhibition and to obtain predictive 2D QSAR models to guide the rational synthesis of novel poly (ADP-ribose) polymerase inhibitors. The statistical analysis has shown that excellent results are obtained by using partial least regression based on simulated annealing method. The best model was selected based on the highest correlation coefficient r2= 0.8590 and cross validated squared correlation coefficient q2= 0.7875 with external predictive ability of pred_r2= 0.7407 was developed by stepwise PLS method with the descriptors like T_N_F_1, SdsCHcount, and Rotatable Bond Count. The generated models provide insight into the influence of various interactive fields on the activity and, thus, can help in designing and forecasting the inhibition activity of novel (ADP-ribose) polymerase molecules.
authors.affiliation: Drug Research Laboratory, School of Pharmacy, Devi Ahilya University, Takshila Campus, Khandwa Road, Indore, (M.P), 452001, India, mukeshcsharma@yahoo.com.
authors.forename: Mukesh C
authors.initials: MC
authors.lastname: Sharma