Synthesis, biological evaluation and computational studies of fused acridine containing 1,2,4-triazole derivatives as anticancer agents

2019 
AbstractA novel series of fused acridine containing 1,2,4-triazole derivatives (13a-j) have been synthesized and their structures were confirmed by 1HNMR, 13CNMR and mass spectral data. Further, all these derivatives were tested for their anticancer activity against four human cancer cell lines A549 (Lung), MCF7 (Breast), A375 (Melanoma) and HT-29 (Colon). The IC50 values range of target compounds shown 0.11 ± 0.02 to 13.8 ± 0.99 µM as compared with standard drug range 0.11 ± 0.02 to 0.93 ± 0.056 µM. Among them, compounds 13d, 13f, 13g, 13h, 13i, and 13j were exhibited more potent activity. Docking simulation was performed as a trial to study the mechanisms and binding modes of these compounds towards the DNA target. The results showed these compounds have intercalated placement in the active sites and stable interactions similar to the co-crystallized reference ligand. Further, these compounds (13a-j) were investigated for Drug-likeness, ADME properties and Toxicity risk assessment.
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