FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4296515589> ?p ?o ?g. }

• W4296515589 endingPage "107774" @default.
• W4296515589 startingPage "107774" @default.
• W4296515589 abstract "Interleukin-1β (IL1β) is a keynote mediator of inflammation with diverse physiological functions, playing a fundamental role in memory and mood regulation. The pleiotropic effects of IL-1β have been proposed to be implicated in the pathogenesis and etiology of depression. Thus, targeting IL-1β offers an inimitable opportunity to develop new strategies for an alternative therapy to treat depression. The focus of this study is to find out the potential inhibitors against IL-1β. Since, there is no oral specific drug reported yet thus, demanding an urgent need to develop new immunomodulatory drugs to combat chronic diseases. In this study, ligand-based pharmacophore modeling integrated with virtual screening and molecular docking strategy was designed to identify novel compounds capable of inhibiting the interactions towards cognitive receptor IL-1RI. In this connection, a set of 30,000 compounds were screened by a developed pharmacophore model that led to the retrieval of 2043 molecules from the in-house library and ZINC Database. Primarily, specific binding regions for IL-1β inhibitors have been explored by blind docking studies. After the selection of the binding site, the hits identified as actives based on the 3D-pharmacophore model were assessed by molecular docking studies. In a stepwise screening, six potential virtual hits were shortlisted for molecular dynamic simulation to acquire insights into their dynamic behavior. The obtained results highlighted that these compounds are stabilized in the targeted pocket of IL-1β and possibly block the formation of an active heterocomplex, subsequently locking the associated signaling cascade. Further in vitro experiments confirmed the inhibitory potential of Compound-157 and compound-283 with the IC50 of 1.6 ± 0.1 and 9.1 ± 1.7 µg/mL respectively." @default.
• W4296515589 created "2022-09-21" @default.
• W4296515589 creator A5006634677 @default.
• W4296515589 creator A5025883292 @default.
• W4296515589 creator A5025987053 @default.
• W4296515589 creator A5042042372 @default.
• W4296515589 creator A5050202051 @default.
• W4296515589 creator A5055730244 @default.
• W4296515589 creator A5062944646 @default.
• W4296515589 date "2022-12-01" @default.
• W4296515589 modified "2023-10-17" @default.
• W4296515589 title "Interface inhibitory action on Interleukin-1β using selected anti-inflammatory compounds to mitigate the depression: A computational investigation" @default.
• W4296515589 cites W1966592444 @default.
• W4296515589 cites W1972582090 @default.
• W4296515589 cites W2000397010 @default.
• W4296515589 cites W2004243143 @default.
• W4296515589 cites W2015157276 @default.
• W4296515589 cites W2031390939 @default.
• W4296515589 cites W2044172327 @default.
• W4296515589 cites W2054492621 @default.
• W4296515589 cites W2073944525 @default.
• W4296515589 cites W2076918198 @default.
• W4296515589 cites W2078622638 @default.
• W4296515589 cites W2079657721 @default.
• W4296515589 cites W2147421370 @default.
• W4296515589 cites W2149374693 @default.
• W4296515589 cites W2171268876 @default.
• W4296515589 cites W2317062241 @default.
• W4296515589 cites W2593436234 @default.
• W4296515589 cites W2598016324 @default.
• W4296515589 cites W2615561485 @default.
• W4296515589 cites W2620755913 @default.
• W4296515589 cites W2745208859 @default.
• W4296515589 cites W2748400555 @default.
• W4296515589 cites W2768488673 @default.
• W4296515589 cites W29390856 @default.
• W4296515589 cites W2952643930 @default.
• W4296515589 cites W2961101336 @default.
• W4296515589 cites W2979436787 @default.
• W4296515589 cites W3204631913 @default.
• W4296515589 doi "https://doi.org/10.1016/j.compbiolchem.2022.107774" @default.
• W4296515589 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36162184" @default.
• W4296515589 hasPublicationYear "2022" @default.
• W4296515589 type Work @default.
• W4296515589 citedByCount "1" @default.
• W4296515589 countsByYear W42965155892023 @default.
• W4296515589 crossrefType "journal-article" @default.
• W4296515589 hasAuthorship W4296515589A5006634677 @default.
• W4296515589 hasAuthorship W4296515589A5025883292 @default.
• W4296515589 hasAuthorship W4296515589A5025987053 @default.
• W4296515589 hasAuthorship W4296515589A5042042372 @default.
• W4296515589 hasAuthorship W4296515589A5050202051 @default.
• W4296515589 hasAuthorship W4296515589A5055730244 @default.
• W4296515589 hasAuthorship W4296515589A5062944646 @default.
• W4296515589 hasConcept C103697762 @default.
• W4296515589 hasConcept C159110408 @default.
• W4296515589 hasConcept C185592680 @default.
• W4296515589 hasConcept C41685203 @default.
• W4296515589 hasConcept C56173144 @default.
• W4296515589 hasConcept C60644358 @default.
• W4296515589 hasConcept C70721500 @default.
• W4296515589 hasConcept C71924100 @default.
• W4296515589 hasConcept C86803240 @default.
• W4296515589 hasConcept C98274493 @default.
• W4296515589 hasConceptScore W4296515589C103697762 @default.
• W4296515589 hasConceptScore W4296515589C159110408 @default.
• W4296515589 hasConceptScore W4296515589C185592680 @default.
• W4296515589 hasConceptScore W4296515589C41685203 @default.
• W4296515589 hasConceptScore W4296515589C56173144 @default.
• W4296515589 hasConceptScore W4296515589C60644358 @default.
• W4296515589 hasConceptScore W4296515589C70721500 @default.
• W4296515589 hasConceptScore W4296515589C71924100 @default.
• W4296515589 hasConceptScore W4296515589C86803240 @default.
• W4296515589 hasConceptScore W4296515589C98274493 @default.
• W4296515589 hasLocation W42965155891 @default.
• W4296515589 hasLocation W42965155892 @default.
• W4296515589 hasOpenAccess W4296515589 @default.
• W4296515589 hasPrimaryLocation W42965155891 @default.
• W4296515589 hasRelatedWork W2068487566 @default.
• W4296515589 hasRelatedWork W2136206204 @default.
• W4296515589 hasRelatedWork W2488318572 @default.
• W4296515589 hasRelatedWork W3015149476 @default.
• W4296515589 hasRelatedWork W3094628600 @default.
• W4296515589 hasRelatedWork W3122772507 @default.
• W4296515589 hasRelatedWork W3207746690 @default.
• W4296515589 hasRelatedWork W4237671550 @default.
• W4296515589 hasRelatedWork W4301368641 @default.
• W4296515589 hasRelatedWork W4375947160 @default.
• W4296515589 hasVolume "101" @default.
• W4296515589 isParatext "false" @default.
• W4296515589 isRetracted "false" @default.
• W4296515589 workType "article" @default.