Matches in SemOpenAlex for { <https://semopenalex.org/work/W2033319184> ?p ?o ?g. }
- W2033319184 endingPage "4868" @default.
- W2033319184 startingPage "4860" @default.
- W2033319184 abstract "Fragment-based docking was used to select a conformation for virtual screening from a molecular dynamics trajectory of the West Nile virus nonstructural 3 protease. This conformation was chosen from an ensemble of 100 molecular dynamics snapshots because it optimally accommodates benzene, the most common ring in known drugs, and two positively charged fragments (methylguanidinium and 2-phenylimidazoline). The latter fragments were used as probes because of the large number of hydrogen bond acceptors in the substrate binding site of the protease. Upon high-throughput docking of a diversity set of 18,694 molecules and pose filtering, only five compounds were chosen for experimental validation, and two of them are active in the low micromolar range in an enzymatic assay and a tryptophan fluorescence quenching assay. Evidence for specific binding to the protease active site is provided by nuclear magnetic resonance spectroscopy. The two inhibitors have different scaffolds (diphenylurea and diphenyl ester) and are promising lead candidates because they have a molecular weight of about 300 Da." @default.
- W2033319184 created "2016-06-24" @default.
- W2033319184 creator A5020115864 @default.
- W2033319184 creator A5023948412 @default.
- W2033319184 creator A5025244096 @default.
- W2033319184 creator A5027755879 @default.
- W2033319184 creator A5027778630 @default.
- W2033319184 creator A5032938196 @default.
- W2033319184 creator A5035048768 @default.
- W2033319184 creator A5061511759 @default.
- W2033319184 date "2009-07-02" @default.
- W2033319184 modified "2023-10-08" @default.
- W2033319184 title "Flaviviral Protease Inhibitors Identified by Fragment-Based Library Docking into a Structure Generated by Molecular Dynamics" @default.
- W2033319184 cites W1971245203 @default.
- W2033319184 cites W1974645077 @default.
- W2033319184 cites W1976651066 @default.
- W2033319184 cites W1978032791 @default.
- W2033319184 cites W1978347106 @default.
- W2033319184 cites W1995667567 @default.
- W2033319184 cites W1997477098 @default.
- W2033319184 cites W2002545308 @default.
- W2033319184 cites W2003127541 @default.
- W2033319184 cites W2004967944 @default.
- W2033319184 cites W2007218072 @default.
- W2033319184 cites W2007560426 @default.
- W2033319184 cites W2008525757 @default.
- W2033319184 cites W2010004274 @default.
- W2033319184 cites W2019732485 @default.
- W2033319184 cites W2020460356 @default.
- W2033319184 cites W2023940675 @default.
- W2033319184 cites W2027408247 @default.
- W2033319184 cites W2028064829 @default.
- W2033319184 cites W2028294691 @default.
- W2033319184 cites W2029582401 @default.
- W2033319184 cites W2037831589 @default.
- W2033319184 cites W2041520260 @default.
- W2033319184 cites W2044333879 @default.
- W2033319184 cites W2045098692 @default.
- W2033319184 cites W2050440510 @default.
- W2033319184 cites W2050785185 @default.
- W2033319184 cites W2059518315 @default.
- W2033319184 cites W2060531713 @default.
- W2033319184 cites W2061766994 @default.
- W2033319184 cites W2063060974 @default.
- W2033319184 cites W2072351846 @default.
- W2033319184 cites W2075502858 @default.
- W2033319184 cites W2079949399 @default.
- W2033319184 cites W2080618096 @default.
- W2033319184 cites W2081912151 @default.
- W2033319184 cites W2082437718 @default.
- W2033319184 cites W2084485490 @default.
- W2033319184 cites W2089210389 @default.
- W2033319184 cites W2091265811 @default.
- W2033319184 cites W2094966898 @default.
- W2033319184 cites W2095368791 @default.
- W2033319184 cites W2105772745 @default.
- W2033319184 cites W2112573864 @default.
- W2033319184 cites W2116077517 @default.
- W2033319184 cites W2118385570 @default.
- W2033319184 cites W2120811658 @default.
- W2033319184 cites W2126798669 @default.
- W2033319184 cites W2127290087 @default.
- W2033319184 cites W2127362915 @default.
- W2033319184 cites W2127639267 @default.
- W2033319184 cites W2132262459 @default.
- W2033319184 cites W2138717574 @default.
- W2033319184 cites W2139614856 @default.
- W2033319184 cites W2140369033 @default.
- W2033319184 cites W2143001923 @default.
- W2033319184 cites W2160114627 @default.
- W2033319184 cites W2161134038 @default.
- W2033319184 cites W2162166182 @default.
- W2033319184 cites W2163503894 @default.
- W2033319184 cites W2163551694 @default.
- W2033319184 cites W2176516200 @default.
- W2033319184 cites W4253859701 @default.
- W2033319184 doi "https://doi.org/10.1021/jm900448m" @default.
- W2033319184 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19572550" @default.
- W2033319184 hasPublicationYear "2009" @default.
- W2033319184 type Work @default.
- W2033319184 sameAs 2033319184 @default.
- W2033319184 citedByCount "69" @default.
- W2033319184 countsByYear W20333191842012 @default.
- W2033319184 countsByYear W20333191842013 @default.
- W2033319184 countsByYear W20333191842014 @default.
- W2033319184 countsByYear W20333191842015 @default.
- W2033319184 countsByYear W20333191842016 @default.
- W2033319184 countsByYear W20333191842017 @default.
- W2033319184 countsByYear W20333191842018 @default.
- W2033319184 countsByYear W20333191842019 @default.
- W2033319184 countsByYear W20333191842020 @default.
- W2033319184 countsByYear W20333191842021 @default.
- W2033319184 crossrefType "journal-article" @default.
- W2033319184 hasAuthorship W2033319184A5020115864 @default.
- W2033319184 hasAuthorship W2033319184A5023948412 @default.
- W2033319184 hasAuthorship W2033319184A5025244096 @default.
- W2033319184 hasAuthorship W2033319184A5027755879 @default.
- W2033319184 hasAuthorship W2033319184A5027778630 @default.