1. Furanone-functionalized benzothiazole derivatives: synthesis, in vitrocytotoxicity, ADME, and molecular docking studies
- Author
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Husain, Asif, Bedi, Silky, Parveen, Shazia, Khan, Shah Alam, Ahmad, Aftab, Iqbal, Md Azhar, Farooq, Aasif, and Ahmed, Anwar
- Abstract
In the present study, a novel series of new furanone-based benzothiazole derivatives (4a-j) were synthesized from 4-(benzo[d]thiazol-2-yl)-4-oxobutanoic acid (3) as potential anticancer agents. In vitrocytotoxicity against three human cancer cell lines (A549, MCF7, and DUI45) revealed substantial activity. Di-substituted compound, 4iemerged as a promising anticancer compound which showed IC50values of 7.2 ± 0.5, 6.6 ± 1.4, and 7.3 ± 0.1 µM against A549, MCF7, and DUI45 cell lines, respectively. Four compounds 4c, 4e, 4f, and 4ievaluated for their acute toxicity were found to be non-toxic on the two vital organs (liver and heart). Further, these compounds were found to be more efficient and less hepatotoxic in comparison to standard drug doxorubicin. Molecular docking studies carried out with VEGFR-2 revealed compounds 4aand 4ias potential VEGFR-2 kinase inhibitors. In silicoADME evaluation was carried out to estimate and predict drug-likeness. Compound 4idemonstrated the best ADME parameters. Based on the results of docking analyses, ADME, and in vitrocytotoxicity, compound 4iis identified as the lead compound for further development of anticancer agents.
- Published
- 2022
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