Qsar study of 1, 2, 4-Triazole for their anticancer activity

Considerable attention has been given to searching for novel anticancer drugs concerning the disease sequelae on human health and well-being. The objective of the present study was to carry out the QSAR evaluation on the substituted 1, 2, and 4-triazole derivatives for anticancer potential using the k-Nearest Neighbor Molecular Field Analysis (kNN-MFA) method. Using a molecular suite, a quantitative structure-activity relationships (QSAR) analysis was undertaken on a series of -3-phenyl[1,2,4]triazolo[3,4-b][1,3,4] thiadiazole. This study used a genetic algorithm and a manual selection approach on 20 substituted 1, 2, and 4-triazole derivatives^{1, 2}. The study suggested crucial moieties and certain properties essential for potent anticancer activity and highlighted a series of promising compounds 7, 8, and 10 for further development as novel Triazole-based anticancer agents.