Discovery of NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors with novel chemical scaffolds by shape-based virtual screening combined with cascade dockingElectronic supplementary information (ESI) available. See DOI: 10.1039/c5ra05919d
A number of novel NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors were discovered from the ChemDiv database via a simple protocol. Based on two reference NQO1 inhibitors, dicoumarol (DIC) and ES936, a shape-based similarity search and cascade docking filtering were conducted to identify new NQO1...
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| creator | Bian, Jinlei Qian, Xue Deng, Bang Xu, Xiaoli Guo, Xiaoke Wang, Yalou Li, Xiang Sun, Haopeng You, Qidong Zhang, Xiaojin |
| description | A number of novel NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors were discovered from the ChemDiv database
via
a simple protocol. Based on two reference NQO1 inhibitors, dicoumarol (DIC) and ES936, a shape-based similarity search and cascade docking filtering were conducted to identify new NQO1 inhibitors. Using these techniques, 43 compounds were selected, ordered, and tested. Among them, 7 compounds with novel chemical scaffolds were confirmed to be active by
in vitro
assays. Determination of the ability for protecting against NQO1-mediated toxicity of β-lapachone (β-lap) confirmed that compounds
8
,
10
and
13
may be pharmacologically useful for probing the function of NQO1 in cells.
A number of novel NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors were discovered from the ChemDiv database
via
a simple protocol. |
| doi_str_mv | 10.1039/c5ra05919d |
| format | Article |
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via
a simple protocol. Based on two reference NQO1 inhibitors, dicoumarol (DIC) and ES936, a shape-based similarity search and cascade docking filtering were conducted to identify new NQO1 inhibitors. Using these techniques, 43 compounds were selected, ordered, and tested. Among them, 7 compounds with novel chemical scaffolds were confirmed to be active by
in vitro
assays. Determination of the ability for protecting against NQO1-mediated toxicity of β-lapachone (β-lap) confirmed that compounds
8
,
10
and
13
may be pharmacologically useful for probing the function of NQO1 in cells.
A number of novel NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors were discovered from the ChemDiv database
via
a simple protocol.</description><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/c5ra05919d</identifier><language>eng</language><creationdate>2015-06</creationdate><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Bian, Jinlei</creatorcontrib><creatorcontrib>Qian, Xue</creatorcontrib><creatorcontrib>Deng, Bang</creatorcontrib><creatorcontrib>Xu, Xiaoli</creatorcontrib><creatorcontrib>Guo, Xiaoke</creatorcontrib><creatorcontrib>Wang, Yalou</creatorcontrib><creatorcontrib>Li, Xiang</creatorcontrib><creatorcontrib>Sun, Haopeng</creatorcontrib><creatorcontrib>You, Qidong</creatorcontrib><creatorcontrib>Zhang, Xiaojin</creatorcontrib><title>Discovery of NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors with novel chemical scaffolds by shape-based virtual screening combined with cascade dockingElectronic supplementary information (ESI) available. See DOI: 10.1039/c5ra05919d</title><description>A number of novel NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors were discovered from the ChemDiv database
via
a simple protocol. Based on two reference NQO1 inhibitors, dicoumarol (DIC) and ES936, a shape-based similarity search and cascade docking filtering were conducted to identify new NQO1 inhibitors. Using these techniques, 43 compounds were selected, ordered, and tested. Among them, 7 compounds with novel chemical scaffolds were confirmed to be active by
in vitro
assays. Determination of the ability for protecting against NQO1-mediated toxicity of β-lapachone (β-lap) confirmed that compounds
8
,
10
and
13
may be pharmacologically useful for probing the function of NQO1 in cells.
A number of novel NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors were discovered from the ChemDiv database
via
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via
a simple protocol. Based on two reference NQO1 inhibitors, dicoumarol (DIC) and ES936, a shape-based similarity search and cascade docking filtering were conducted to identify new NQO1 inhibitors. Using these techniques, 43 compounds were selected, ordered, and tested. Among them, 7 compounds with novel chemical scaffolds were confirmed to be active by
in vitro
assays. Determination of the ability for protecting against NQO1-mediated toxicity of β-lapachone (β-lap) confirmed that compounds
8
,
10
and
13
may be pharmacologically useful for probing the function of NQO1 in cells.
A number of novel NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors were discovered from the ChemDiv database
via
a simple protocol.</abstract><doi>10.1039/c5ra05919d</doi><tpages>9</tpages></addata></record> |
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| source | Royal Society Of Chemistry Journals 2008- |
| title | Discovery of NAD(P)H:quinone oxidoreductase 1 (NQO1) inhibitors with novel chemical scaffolds by shape-based virtual screening combined with cascade dockingElectronic supplementary information (ESI) available. See DOI: 10.1039/c5ra05919d |
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