Journal
JOURNAL OF MOLECULAR MODELING
Volume 19, Issue 3, Pages 1319-1324Publisher
SPRINGER
DOI: 10.1007/s00894-012-1679-6
Keywords
Thiosemicarbazide derivative; Human topoisomerase II; Cytotoxicity; Molecular docking; DFT calculation
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The preliminary cytotoxic effect of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide hydrochloride (1)-a potent topoisomerase II inhibitor-was measured using a MTT assay. It was found that the compound decreased the number of viable cells in both estrogen receptor-positive MCF-7 and estrogen receptor-negative MDA-MB-231breast cancer cells, with IC50 values of 146 +/- 2 and 132 +/- 2 mu M, respectively. To clarify the molecular basis of the inhibitory action of 1, molecular docking studies were carried out. The results suggest that 1 targets the ATP binding pocket.
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