Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1250, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2021.131722
Keywords
Benzothiazole-1,2,3-triazoles; Anticancer activity; Bioavailability; Human gamma-tubulin; ADME studies; Molecular docking
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In this study, novel fused benzothiazole-1,2,3-triazole hybrids were successfully synthesized through a CuI catalyzed method, showing promising anticancer activity against human cancer cell lines. The compounds 5i, 5n, 5o, 5 h and 5l demonstrated superior activity, supported by in vitro and in silico ADME studies as well as molecular docking studies on human gamma-tubulin receptor.
We, herein, reported the CuI catalyzed synthesis of some novel fused benzothiazole-1,2,3-triazole hybrids (5a-5o) in one-pot. The in vitro anticancer activity of these compounds revealed that the compounds 5 h, 5i, 5l, 5n and 5o showed superior activity against human cancer cell lines like MCF-7, A-549, DU-145 and HeLa than the standard Etoposide. Remarkably, the in vitro tubulin polymerization inhibitory assay of compounds 5 h, 5i, 5l, 5n and 5o revealed that the compounds 5i and 5l showed superior activity than the standard CA-4, while the compounds 5 h, 5n and 5o were shown comparable activity with the CA-4. Besides, the results of in vitro and in silico ADME studies of most potent compounds 5i, 5n, 5o, 5 h and 5l were supported the corresponding in vitro anticancer activity data. Finally, the molecular docking studies of compounds (5a-5o) on human gamma-tubulin receptor suggested that the most potent compounds 5i, 5n, 5o, 5 h and 5l strongly bind to the protein and energy calculations were in good agreement with the corresponding IC50 values. (C) 2021 Elsevier B.V. All rights reserved.
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