Computer-aided prediction and cytotoxicity evaluation of dithiocarbamates of 9,10-anthracenedione as new anticancer agents

SAR and QSAR in Environmental Research
M StasevychV Novikov

Abstract

Anticancer activity as an associated action for a series of dithiocarbamates of 9,10-anthracenedione was predicted using the PASS computer program and analysed with PharmaExpert software. The predicted cytotoxic activity of the dithiocarbamate derivatives of 9,10-anthracenedione was evaluated in vitro on cancer cells of the human lung (A549), prostate (PC3), colon (HT29) and human breast (MCF7) using the sulforhodamine B (SRB) cell viability assay. Among these compounds, 9,10-dioxo-9,10-dihydroanthracen-1-yl pyrrolidin-1-carbodithioate and 9,10-dioxo-9,10-dihydroanthracen-2-yl pyrrolidin-1-carbodithioate were identified as the most potent anticancer agents with cytotoxic activity against the MCF-7 human breast cell line with GI50 values of 1.40 μM and 1.52 μM, whereas the GI50 value for the reference anticancer drug mitoxantrone was 3.93 μM. Thus, anticancer activity predicted by PASS with a probability Pa > 30% was confirmed by the experiment. Relatively small Pa values estimated by PASS indicated the novelty of the considered derivatives comparing to the compounds from the PASS training set.

References

Jun 5, 1991·Journal of the National Cancer Institute·A MonksA Vaigro-Wolff
Mar 20, 2004·Science·William L Jorgensen
Mar 4, 2008·SAR and QSAR in Environmental Research·A GeronikakiV Poroikov
Dec 21, 2012·Chemical Biology & Drug Design·Kathrin Heikamp, Jürgen Bajorath
Nov 7, 2014·Mini Reviews in Medicinal Chemistry·Veenu BalaVishnu L Sharma
Jan 23, 2016·Indian Journal of Pharmaceutical Sciences·M StasevychV Novikov

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Citations

Nov 22, 2017·SAR and QSAR in Environmental Research·A V RudikV V Poroikov
Dec 19, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Viktor ZvarychSlawomir Milewski
Feb 6, 2020·Current Pharmaceutical Design·Imran AliLuciana Scotti
May 15, 2018·Frontiers in Chemistry·Pavel V PogodinVladimir V Poroikov

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Software Mentioned

PASS CLC Pred
PharmaExpert
PASS CLC - Pred
Cell Line Cytotoxicity Predictor ( CLC - Pred )
Pred
PASS
CLC

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