Modeling cytotoxic activity of some pyrazolo-triazole hybrids using descriptors calculated from open source tool “PaDEL-descriptor”

In this study we developed QSAR models for anti-proliferative activity of the pyrazolo-triazole hybrids [(1-benzyl-1H-1,2,3-triazol-4-yl)(1,3-diphenyl-1H-pyrazol-4-yl) methanone] on human brain cancer (U87MG), lung cancer (A549), prostate cancer (PC-3), and colon cancer (HT-29) cell lines. We employed the K-means cluster analysis to split the data sets. Statistically robust models were generated [ pIC 50 (U87MG): R =0.873, Q 2 =0.554, R 2 pred =0.866; pIC 50 (A549): R =0.879, Q 2 =0.637, R 2 pred =0.858; pIC 50 (PC3): R =0.953; Q 2 =0.850; R 2 pred =0.796; pIC 50 (HT-29): R =0.962, Q 2 =0.891; R 2 pred =0.707]. The reliability of these models was confirmed by acceptable validation parameters and these models also passed Golbraikh and Tropsha acceptable model criteria. The QSAR study highlighted the atomic features and molecular descriptors, information content descriptors, topological and constitutional descriptors that affect the anti-cancer activity.
Source: Journal of Taibah University for Science - Category: Science Source Type: research