2D QSAR Analysis on B-Ring Trifluromethylated chromenone analogues as anticancer agents
Rajesh B. Patil · 2012
Two dimensional quantitative structure activity relationship (2D-QSAR) study was performed on B-ring trifluoromethylated chromenone (flavonoid) analogues as anticancer agents. This study was performed with 25 compounds (data set) using random and manual data selection methods for the division of the data set into training and test set. Multiple linear regression analysis coupled with stepwise variable selection method was applied to derive QSAR models which were further validated for statistical significance. The most significant model has squared correlation coefficient (r 2 ), cross validated correlation coefficient (CV_ r 2 ) and predictive correlation coefficient (pred_r 2 ) 0.8271, 0.9985 and 0.827 respectively. The QSAR model indicates that the descriptors Kier Chi4 (path/cluster) index, Kier Chi4 (path) index, KAlpha3 index, Mp, IDDE, MWCO7, JGI5, TI1 and TPSA(tot) contributing 4.65%, 19.73%, 12.08%, 8.59%, 15.62%, 16.57%, 10.45%, 5.46% and 6.85% respectively. Negative coefficient value of Kier Chi4 (path/cluster) index and KAlpha3 index indicated that lower value leads to better inhibitory activity whereas higher value leads to decrease inhibitory activity whereas positive coefficient value of other descriptors indicated that higher value leads to good inhibitory activity while lower value leads to reduced inhibitory activity.