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Comput Biol Chem. 2018 Jun;74:294-303. doi: 10.1016/j.compbiolchem.2018.04.006. Epub 2018 Apr 10.

Design, synthesis and evaluation of novel sulfonamides as potential anticancer agents.

Author information

1
Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine, 1, Murmanskaya Str, Kyiv 02094, Ukraine. Electronic address: kachaeva@bpci.kiev.ua.
2
Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine, 1, Murmanskaya Str, Kyiv 02094, Ukraine.

Abstract

Based on modern literature data about biological activity of E7010 derivatives, a series of new sulfonamides as potential anticancer drugs were rationally designed by QSAR modeling methods –°lassification learning QSAR models to predict the tubulin polymerization inhibition activity of novel sulfonamides as potential anticancer agents were created using the Online Chemical Modeling Environment (OCHEM) and are freely available online on OCHEM server at https://ochem.eu/article/107790. A series of sulfonamides with predicted activity were synthesized and tested against 60 human cancer cell lines with growth inhibition percent values. The highest antiproliferative activity against leukemia (cell lines K-562 and MOLT-4), non-small cell lung cancer (cell line NCI-H522), colon cancer (cell lines NT29 and SW-620), melanoma (cell lines MALME-3M and UACC-257), ovarian cancer (cell lines IGROV1 and OVCAR-3), renal cancer (cell lines ACHN and UO-31), breast cancer (cell line T-47D) was found for compounds 4-9. According to the docking results the compounds 4-9 induce cytotoxicity by the disruption of the microtubule dynamics by inhibiting tubulin polymerization via effective binding into colchicine domain, similar the E7010.

KEYWORDS:

1,3-Oxazoles; Anticancer activity; E7010; Molecular docking; QSAR modeling; Sulfonamides

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