Abstract：
:A series of novel dioxin-containing pyrazoline derivatives with thiourea skeleton have been designed, synthesized and evaluated for their EGFR/HER-2 inhibitory and anti-proliferation activities. A majority of them displayed selective HER-2 inhibitory activity against EGFR inhibitory activity. Compound C20 displayed the most potent activity against HER-2 and MDA-MB-453 human breast cancer cell line (IC50 = 0.03 μM and GI50 = 0.15 μM), being slightly more potent than the positive control Erlotinib (IC50 = 0.16 μM and GI50 = 1.56 μM) and comparable with Lapatinib (IC50 = 0.01 μM and GI50 = 0.03 μM). It is a more exciting result that C20 was over 900 times more potent against HER-2 than against EGFR while this value was 0.19 for Erlotinib and 1.00 for Lapatinib, indicating high selectivity. The results of docking simulation indicate that the dioxin moiety occupied the exit of the active pocket and pushed the carbothioamide deep into the active site. QSAR models have been built with activity data and binding conformations to begin our work in this paper as well as to provide a reliable tool for reasonable design of EGFR/HER-2 inhibitors in future.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Yang B,Yang YS,Yang N,Li G,Zhu HLdoi
10.1038/srep27571subject
Has Abstractpub_date
2016-06-08 00:00:00pages
27571issn
2045-2322pii
srep27571journal_volume
6pub_type
杂志文章abstract：:Ergothioneine (ERG), a unique thiol compound, is suggested to function as an antioxidant and cytoprotectant. Despite several recent attempts to produce ERG using various organisms, its yield was still very low and the costs remained high. Since the level of ERG produced depends strictly on the availability of three di...
journal_title：Scientific reports
pub_type： 杂志文章
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pub_type： 杂志文章
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pub_type： 杂志文章
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journal_title：Scientific reports
pub_type： 杂志文章
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pub_type： 杂志文章
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journal_title：Scientific reports
pub_type： 杂志文章
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pub_type： 杂志文章
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journal_title：Scientific reports
pub_type： 已发布勘误
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更新日期：2020-01-14 00:00:00
