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Molecular-docking-guided design, palladium-catalyzed synthesis and anticancer activity of paclitaxel-benzoxazoles hybrids

SCIENTIFIC REPORTS(2022)

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Abstract
A series of new paclitaxel-benzoxazoles hybrids were designed based on both the molecular docking mode of beta-tubulin with paclitaxel derivatives ( 7a and 7g ), and the activity-structure relationship of C-13 side chain in paclitaxel. Palladium-catalyzed direct Csp 2 –H arylation of benzoxazoles with different aryl-bromides was used as the key synthetic strategy for the aryl-benzoxazoles moieties in the hybrids. Twenty-six newly synthesized hybrids were screened for their antiproliferative activity against human cancer cell lines such as human breast cancer cells (MDA-MB-231) and liver hepatocellular cells (HepG2) by the MTT assay and results were compared with paclitaxel. Interestingly, most hybrids ( 7a – 7e , 7i , 7k , 7l , 7A , 7B , 7D and 7E ) showed significantly active against both cell lines at concentration of 50 µM, which indicated that the hybrid strategy is effective to get structural simplified paclitaxel analogues with high anti-tumor activity.
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Key words
Medicinal chemistry,Natural product synthesis,Science,Humanities and Social Sciences,multidisciplinary
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