FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2898083191> ?p ?o ?g. }

• W2898083191 endingPage "159" @default.
• W2898083191 startingPage "150" @default.
• W2898083191 abstract "Background: In the current study, we present an integrated in silico cheminformaticsmolecular docking approach to screen and test potential therapeutic compounds against viruses. Fluoroquinolones have been shown to inhibit HCV replication by targeting HCV NS3-helicase. Based on this observation, we hypothesized that natural analogs of fluoroquinolones will have similar or superior inhibitory potential while having potentially fewer adverse effects. Methods: To screen for natural analogs of fluoroquinolones, we devised an integrated in silico Cheminformatics-Molecular Docking approach. We used 17 fluoroquinolones as bait reference, to screen large databases of natural analogs. 10399 natural compounds and their derivatives were retrieved from the databases. From these compounds, molecules bearing physicochemical similarities with fluoroquinolones were analyzed using a cheminformatics-docking approach. Results: From the 10399 compounds screened using our cheminformatics approach, only 20 compounds were found to share physicochemical similarities with fluoroquinolones, while the remaining 10379 compounds were physiochemically different from fluoroquinolones. Molecular docking analysis showed 32 amino acids in the HCV NS3 active site that were most frequently targeted by fluoroquinolones and their natural analogues, indicating a functional similarity between the two groups of compounds. Conclusion: This study describes a speedy and inexpensive approach to complement drug discovery and design against viral agents. The in silico analyses we used here can be employed to shortlist promising compounds/putative drugs that can be further tested in wet-lab." @default.
• W2898083191 created "2018-10-26" @default.
• W2898083191 creator A5006498731 @default.
• W2898083191 creator A5020048986 @default.
• W2898083191 creator A5040546508 @default.
• W2898083191 creator A5040953243 @default.
• W2898083191 creator A5085897014 @default.
• W2898083191 creator A5086458498 @default.
• W2898083191 creator A5090083167 @default.
• W2898083191 date "2020-05-13" @default.
• W2898083191 modified "2023-09-24" @default.
• W2898083191 title "Integrated Cheminformatics-Molecular Docking Approach to Drug Discovery Against Viruses" @default.
• W2898083191 cites W1781319048 @default.
• W2898083191 cites W1913786670 @default.
• W2898083191 cites W1965313623 @default.
• W2898083191 cites W1988195734 @default.
• W2898083191 cites W2001638974 @default.
• W2898083191 cites W2063051038 @default.
• W2898083191 cites W2074033665 @default.
• W2898083191 cites W2079041048 @default.
• W2898083191 cites W2086624806 @default.
• W2898083191 cites W2089171980 @default.
• W2898083191 cites W2098310952 @default.
• W2898083191 cites W2122867782 @default.
• W2898083191 cites W2129420718 @default.
• W2898083191 cites W2130972451 @default.
• W2898083191 cites W2132456084 @default.
• W2898083191 cites W2134702604 @default.
• W2898083191 cites W2150791528 @default.
• W2898083191 cites W2151460035 @default.
• W2898083191 cites W2156936583 @default.
• W2898083191 cites W2166272676 @default.
• W2898083191 cites W2169361180 @default.
• W2898083191 cites W2177317049 @default.
• W2898083191 cites W2194956654 @default.
• W2898083191 cites W2201028191 @default.
• W2898083191 cites W2263907004 @default.
• W2898083191 doi "https://doi.org/10.2174/1871526518666181019162359" @default.
• W2898083191 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30345931" @default.
• W2898083191 hasPublicationYear "2020" @default.
• W2898083191 type Work @default.
• W2898083191 sameAs 2898083191 @default.
• W2898083191 citedByCount "1" @default.
• W2898083191 countsByYear W28980831912020 @default.
• W2898083191 crossrefType "journal-article" @default.
• W2898083191 hasAuthorship W2898083191A5006498731 @default.
• W2898083191 hasAuthorship W2898083191A5020048986 @default.
• W2898083191 hasAuthorship W2898083191A5040546508 @default.
• W2898083191 hasAuthorship W2898083191A5040953243 @default.
• W2898083191 hasAuthorship W2898083191A5085897014 @default.
• W2898083191 hasAuthorship W2898083191A5086458498 @default.
• W2898083191 hasAuthorship W2898083191A5090083167 @default.
• W2898083191 hasConcept C103697762 @default.
• W2898083191 hasConcept C104317684 @default.
• W2898083191 hasConcept C147597530 @default.
• W2898083191 hasConcept C159110408 @default.
• W2898083191 hasConcept C185592680 @default.
• W2898083191 hasConcept C21951064 @default.
• W2898083191 hasConcept C2775905019 @default.
• W2898083191 hasConcept C2780152424 @default.
• W2898083191 hasConcept C41685203 @default.
• W2898083191 hasConcept C55493867 @default.
• W2898083191 hasConcept C68762167 @default.
• W2898083191 hasConcept C70721500 @default.
• W2898083191 hasConcept C71924100 @default.
• W2898083191 hasConcept C74187038 @default.
• W2898083191 hasConcept C86803240 @default.
• W2898083191 hasConceptScore W2898083191C103697762 @default.
• W2898083191 hasConceptScore W2898083191C104317684 @default.
• W2898083191 hasConceptScore W2898083191C147597530 @default.
• W2898083191 hasConceptScore W2898083191C159110408 @default.
• W2898083191 hasConceptScore W2898083191C185592680 @default.
• W2898083191 hasConceptScore W2898083191C21951064 @default.
• W2898083191 hasConceptScore W2898083191C2775905019 @default.
• W2898083191 hasConceptScore W2898083191C2780152424 @default.
• W2898083191 hasConceptScore W2898083191C41685203 @default.
• W2898083191 hasConceptScore W2898083191C55493867 @default.
• W2898083191 hasConceptScore W2898083191C68762167 @default.
• W2898083191 hasConceptScore W2898083191C70721500 @default.
• W2898083191 hasConceptScore W2898083191C71924100 @default.
• W2898083191 hasConceptScore W2898083191C74187038 @default.
• W2898083191 hasConceptScore W2898083191C86803240 @default.
• W2898083191 hasIssue "2" @default.
• W2898083191 hasLocation W28980831911 @default.
• W2898083191 hasOpenAccess W2898083191 @default.
• W2898083191 hasPrimaryLocation W28980831911 @default.
• W2898083191 hasRelatedWork W1714666523 @default.
• W2898083191 hasRelatedWork W2414226327 @default.
• W2898083191 hasRelatedWork W2779829070 @default.
• W2898083191 hasRelatedWork W2898083191 @default.
• W2898083191 hasRelatedWork W2906621212 @default.
• W2898083191 hasRelatedWork W2946818274 @default.
• W2898083191 hasRelatedWork W3045161703 @default.
• W2898083191 hasRelatedWork W3093985263 @default.
• W2898083191 hasRelatedWork W4200022036 @default.
• W2898083191 hasRelatedWork W4292552937 @default.
• W2898083191 hasVolume "20" @default.
• W2898083191 isParatext "false" @default.

• next