FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4384460891> ?p ?o ?g. }

• W4384460891 endingPage "100744" @default.
• W4384460891 startingPage "100744" @default.
• W4384460891 abstract "Human p38γ protein kinase, or MAPK12, is a crucial signaling protein that is important in channelizing membrane signals to the nucleus in the MAPK cascade pathway, associated with breast and colorectal cancer, besides other forms of malignancies and atherosclerotic lesions too. P38γ has a significant contribution to the progression of breast carcinoma due to its multifaceted functions. Targeting p38γ for defining potent antagonists against p38γ can turn out to be an attractive and novel means of breast cancer therapeutics. Novel and potent lead molecules were designed utilizing computational drug design methodologies. Using high-throughput virtual screening, 1909 geometrically similar analogs of known inhibitors were generated, primarily using BIRB796, SB202190, ANP, CHEBI: 620708, and CHEBI: 524699. Chemical correctness was ensured using LigPrep for the standalone library, and Prep Wizard for p38γ using Maestro v.11.5. Using the Glide v5.5 flexible docking procedure on a standalone library of p38γ binding sites, we defined 18 potential leads and assessed their ADMET properties. Lead 1, among the proposed four p38γ antagonists with high-scoring and favorable interactions, was considered for 100 ns molecular dynamics simulations. Among the four proposed leads, Lead '1′ displayed consistent and stable bonding interactions with p38γ throughout the 100 ns molecular dynamics (MD) simulations. Additionally, it formed water bridges, contributing to its strong association with the protein. Notably, Lead '1′ (3-deazaadenosine) exhibited favorable root-mean-square deviation (RMSD) and root-mean-square fluctuation (RMSF) within the acceptable range of pharmacological properties. Thus, 3-deazaadenosine and its mimetic might be promising new directions for developing a novel class of antagonists for breast cancer treatment." @default.
• W4384460891 created "2023-07-16" @default.
• W4384460891 creator A5039684215 @default.
• W4384460891 creator A5047884631 @default.
• W4384460891 creator A5080341128 @default.
• W4384460891 creator A5092479109 @default.
• W4384460891 date "2023-01-01" @default.
• W4384460891 modified "2023-10-17" @default.
• W4384460891 title "3-deazaadenosine: A promising novel p38γ antagonist with potential as a breast cancer therapeutic agent" @default.
• W4384460891 cites W1561286863 @default.
• W4384460891 cites W1830327315 @default.
• W4384460891 cites W1972758026 @default.
• W4384460891 cites W1978384022 @default.
• W4384460891 cites W1989814214 @default.
• W4384460891 cites W1990439966 @default.
• W4384460891 cites W1995806196 @default.
• W4384460891 cites W2012161445 @default.
• W4384460891 cites W2015647379 @default.
• W4384460891 cites W2017355459 @default.
• W4384460891 cites W2021736277 @default.
• W4384460891 cites W2025198517 @default.
• W4384460891 cites W2032373647 @default.
• W4384460891 cites W2033849032 @default.
• W4384460891 cites W2036096116 @default.
• W4384460891 cites W2048930707 @default.
• W4384460891 cites W2050690958 @default.
• W4384460891 cites W2051381895 @default.
• W4384460891 cites W2054881399 @default.
• W4384460891 cites W2065009334 @default.
• W4384460891 cites W2070120141 @default.
• W4384460891 cites W2072768138 @default.
• W4384460891 cites W2083279139 @default.
• W4384460891 cites W2086490896 @default.
• W4384460891 cites W2086634221 @default.
• W4384460891 cites W2091253374 @default.
• W4384460891 cites W2097066538 @default.
• W4384460891 cites W2102377211 @default.
• W4384460891 cites W2128509362 @default.
• W4384460891 cites W2136367178 @default.
• W4384460891 cites W2137271253 @default.
• W4384460891 cites W2137714390 @default.
• W4384460891 cites W2138241508 @default.
• W4384460891 cites W2147510335 @default.
• W4384460891 cites W2160310346 @default.
• W4384460891 cites W2160583073 @default.
• W4384460891 cites W2201717881 @default.
• W4384460891 cites W2317172602 @default.
• W4384460891 cites W2792659630 @default.
• W4384460891 cites W2809000676 @default.
• W4384460891 cites W2883776565 @default.
• W4384460891 cites W2988438275 @default.
• W4384460891 cites W3134791936 @default.
• W4384460891 cites W3205233915 @default.
• W4384460891 cites W4210392421 @default.
• W4384460891 cites W4213038553 @default.
• W4384460891 cites W4308834893 @default.
• W4384460891 doi "https://doi.org/10.1016/j.ctarc.2023.100744" @default.
• W4384460891 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37481995" @default.
• W4384460891 hasPublicationYear "2023" @default.
• W4384460891 type Work @default.
• W4384460891 citedByCount "0" @default.
• W4384460891 crossrefType "journal-article" @default.
• W4384460891 hasAuthorship W4384460891A5039684215 @default.
• W4384460891 hasAuthorship W4384460891A5047884631 @default.
• W4384460891 hasAuthorship W4384460891A5080341128 @default.
• W4384460891 hasAuthorship W4384460891A5092479109 @default.
• W4384460891 hasBestOaLocation W43844608911 @default.
• W4384460891 hasConcept C103697762 @default.
• W4384460891 hasConcept C121608353 @default.
• W4384460891 hasConcept C126322002 @default.
• W4384460891 hasConcept C147597530 @default.
• W4384460891 hasConcept C159110408 @default.
• W4384460891 hasConcept C184235292 @default.
• W4384460891 hasConcept C185592680 @default.
• W4384460891 hasConcept C41008148 @default.
• W4384460891 hasConcept C41685203 @default.
• W4384460891 hasConcept C502942594 @default.
• W4384460891 hasConcept C51551487 @default.
• W4384460891 hasConcept C530470458 @default.
• W4384460891 hasConcept C55493867 @default.
• W4384460891 hasConcept C59593255 @default.
• W4384460891 hasConcept C60644358 @default.
• W4384460891 hasConcept C70721500 @default.
• W4384460891 hasConcept C71924100 @default.
• W4384460891 hasConcept C74187038 @default.
• W4384460891 hasConcept C86803240 @default.
• W4384460891 hasConcept C97029542 @default.
• W4384460891 hasConcept C98274493 @default.
• W4384460891 hasConceptScore W4384460891C103697762 @default.
• W4384460891 hasConceptScore W4384460891C121608353 @default.
• W4384460891 hasConceptScore W4384460891C126322002 @default.
• W4384460891 hasConceptScore W4384460891C147597530 @default.
• W4384460891 hasConceptScore W4384460891C159110408 @default.
• W4384460891 hasConceptScore W4384460891C184235292 @default.
• W4384460891 hasConceptScore W4384460891C185592680 @default.
• W4384460891 hasConceptScore W4384460891C41008148 @default.
• W4384460891 hasConceptScore W4384460891C41685203 @default.
• W4384460891 hasConceptScore W4384460891C502942594 @default.

• next