FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2308678183> ?p ?o ?g. }

• W2308678183 endingPage "530" @default.
• W2308678183 startingPage "515" @default.
• W2308678183 abstract "WbpP encoding UDP-GlcNAC C4 epimerase is responsible for the activation of virulence factor in marine pathogen Vibrio vulnificus (V. vulnificus) and it is linked to many aquatic diseases, thus making it a potential therapeutic target. There are few reported compounds that include several natural products and synthetic compounds targeting Vibrio sp, but specific inhibitor targeting WbpP are unavailable. Here, we performed structure-based virtual screening using chemical libraries such as Binding, TOSLab and Maybridge to identify small molecule inhibitors of WbpP with better drug-like properties. Deficient structural information forced to model the structure and the stable protein structure was obtained through 30 ns of MD simulations. Druggability regions are focused for new lead compounds and our screening protocol provides fast docking of entire small molecule library with screening criteria of ADME/Lipinski filter/Docking followed by re-docking of top hits using a method that incorporates both ligand and protein flexibility. Docking conformations of lead molecules interface displays strong H-bond interactions with the key residues Gly101, Ser102, Val195, Tyr165, Arg298, Val209, Ser142, Arg233 and Gln200. Subsequently, the top-ranking compounds were prioritized using the molecular dynamics simulation-based conformation and stability studies. Our study suggests that the proposed compounds may aid as a starting point for the rational design of novel therapeutic agents." @default.
• W2308678183 created "2016-06-24" @default.
• W2308678183 creator A5001035619 @default.
• W2308678183 creator A5062349319 @default.
• W2308678183 creator A5082718928 @default.
• W2308678183 date "2016-01-21" @default.
• W2308678183 modified "2023-09-25" @default.
• W2308678183 title "Structural insights on identification of potential lead compounds targeting WbpP in <i>Vibrio vulnificus</i> through structure-based approaches" @default.
• W2308678183 cites W1966343877 @default.
• W2308678183 cites W1975691556 @default.
• W2308678183 cites W1983864361 @default.
• W2308678183 cites W1985588649 @default.
• W2308678183 cites W1986191025 @default.
• W2308678183 cites W1992192767 @default.
• W2308678183 cites W1992375921 @default.
• W2308678183 cites W2004741937 @default.
• W2308678183 cites W2011374678 @default.
• W2308678183 cites W2022182045 @default.
• W2308678183 cites W2022321105 @default.
• W2308678183 cites W2055353424 @default.
• W2308678183 cites W2060809301 @default.
• W2308678183 cites W2063817128 @default.
• W2308678183 cites W2080329840 @default.
• W2308678183 cites W2106421641 @default.
• W2308678183 cites W2109950826 @default.
• W2308678183 cites W2113497305 @default.
• W2308678183 cites W2119065139 @default.
• W2308678183 cites W2123484635 @default.
• W2308678183 cites W2128373740 @default.
• W2308678183 cites W2135416344 @default.
• W2308678183 cites W2139684486 @default.
• W2308678183 cites W2147443001 @default.
• W2308678183 cites W2148472871 @default.
• W2308678183 cites W2154320306 @default.
• W2308678183 cites W2157395410 @default.
• W2308678183 cites W2158714788 @default.
• W2308678183 cites W2162073986 @default.
• W2308678183 cites W2320093762 @default.
• W2308678183 cites W4248107770 @default.
• W2308678183 doi "https://doi.org/10.3109/10799893.2015.1132237" @default.
• W2308678183 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26795501" @default.
• W2308678183 hasPublicationYear "2016" @default.
• W2308678183 type Work @default.
• W2308678183 sameAs 2308678183 @default.
• W2308678183 citedByCount "5" @default.
• W2308678183 countsByYear W23086781832016 @default.
• W2308678183 countsByYear W23086781832017 @default.
• W2308678183 countsByYear W23086781832021 @default.
• W2308678183 countsByYear W23086781832022 @default.
• W2308678183 countsByYear W23086781832023 @default.
• W2308678183 crossrefType "journal-article" @default.
• W2308678183 hasAuthorship W2308678183A5001035619 @default.
• W2308678183 hasAuthorship W2308678183A5062349319 @default.
• W2308678183 hasAuthorship W2308678183A5082718928 @default.
• W2308678183 hasConcept C103697762 @default.
• W2308678183 hasConcept C104317684 @default.
• W2308678183 hasConcept C10679952 @default.
• W2308678183 hasConcept C159110408 @default.
• W2308678183 hasConcept C161624437 @default.
• W2308678183 hasConcept C169627665 @default.
• W2308678183 hasConcept C181199279 @default.
• W2308678183 hasConcept C185592680 @default.
• W2308678183 hasConcept C202751555 @default.
• W2308678183 hasConcept C21951064 @default.
• W2308678183 hasConcept C2775905019 @default.
• W2308678183 hasConcept C2776154503 @default.
• W2308678183 hasConcept C2778458500 @default.
• W2308678183 hasConcept C41685203 @default.
• W2308678183 hasConcept C41847442 @default.
• W2308678183 hasConcept C523546767 @default.
• W2308678183 hasConcept C54355233 @default.
• W2308678183 hasConcept C55493867 @default.
• W2308678183 hasConcept C56173144 @default.
• W2308678183 hasConcept C69366308 @default.
• W2308678183 hasConcept C70721500 @default.
• W2308678183 hasConcept C71240020 @default.
• W2308678183 hasConcept C71924100 @default.
• W2308678183 hasConcept C74187038 @default.
• W2308678183 hasConcept C86803240 @default.
• W2308678183 hasConceptScore W2308678183C103697762 @default.
• W2308678183 hasConceptScore W2308678183C104317684 @default.
• W2308678183 hasConceptScore W2308678183C10679952 @default.
• W2308678183 hasConceptScore W2308678183C159110408 @default.
• W2308678183 hasConceptScore W2308678183C161624437 @default.
• W2308678183 hasConceptScore W2308678183C169627665 @default.
• W2308678183 hasConceptScore W2308678183C181199279 @default.
• W2308678183 hasConceptScore W2308678183C185592680 @default.
• W2308678183 hasConceptScore W2308678183C202751555 @default.
• W2308678183 hasConceptScore W2308678183C21951064 @default.
• W2308678183 hasConceptScore W2308678183C2775905019 @default.
• W2308678183 hasConceptScore W2308678183C2776154503 @default.
• W2308678183 hasConceptScore W2308678183C2778458500 @default.
• W2308678183 hasConceptScore W2308678183C41685203 @default.
• W2308678183 hasConceptScore W2308678183C41847442 @default.
• W2308678183 hasConceptScore W2308678183C523546767 @default.
• W2308678183 hasConceptScore W2308678183C54355233 @default.
• W2308678183 hasConceptScore W2308678183C55493867 @default.
• W2308678183 hasConceptScore W2308678183C56173144 @default.

• next