Matches in SemOpenAlex for { <https://semopenalex.org/work/W4207055507> ?p ?o ?g. }
Showing items 1 to 86 of
86
with 100 items per page.
- W4207055507 endingPage "15" @default.
- W4207055507 startingPage "1" @default.
- W4207055507 abstract "Protein case in kinase II alpha subunit (CK2) plays an imperative function in treating cancer disease. Herein, we have performed a three-dimensional quantitative structure activity relationship (3D-QSAR), and molecular docking analysis on a novel series of 2, 4, 5-trisubstituted imidazole derivatives in order to design potent kinase II alpha subunit (CK2) inhibitors. The 3D-QSAR methods such as comparative molecular similarity indexes analysis (COMSIA), and the comparative molecular field analysis (COMFA) were investigate using twenty-four molecules of 2, 4, 5-trisubstituted imidazole derivatives as anticancer agent. The best COMFA and COMSIA models exhibit excellent Q2 values of 0.66 and 0.75 and R2 values of 0.98 and 0.99 respectively. To check the validity of the selected COMFA and COMSIA models, a variety of validation tests were utilized: Internal validation analyses, and externally validation beside Y-randomization according to the principles of the Organization for Economic Co-operation and Development (OECD), and the Golbraikh and Tropsha's criteria for the validation of 3D-QSAR models. The proposed models for COMFA and COMSIA analysis have been successful. The developed models, indicating that they were reliable for activity prediction. Based on the preceding results, we designed several new potent molecules. Such outcome can proffer helpful theoretical references for future experimental studies.Communicated by Ramaswamy H. Sarma." @default.
- W4207055507 created "2022-01-26" @default.
- W4207055507 creator A5033523155 @default.
- W4207055507 creator A5038379973 @default.
- W4207055507 creator A5062479689 @default.
- W4207055507 creator A5068480708 @default.
- W4207055507 creator A5068901861 @default.
- W4207055507 creator A5070849602 @default.
- W4207055507 date "2022-01-22" @default.
- W4207055507 modified "2023-10-01" @default.
- W4207055507 title "3D-QSAR modeling and molecular docking studies on a series of 2, 4, 5-trisubstituted imidazole derivatives as CK2 inhibitors" @default.
- W4207055507 cites W1529386904 @default.
- W4207055507 cites W1757407923 @default.
- W4207055507 cites W1963780217 @default.
- W4207055507 cites W1966089257 @default.
- W4207055507 cites W1966514102 @default.
- W4207055507 cites W1974809008 @default.
- W4207055507 cites W1978488490 @default.
- W4207055507 cites W1979470324 @default.
- W4207055507 cites W1989949411 @default.
- W4207055507 cites W1993571705 @default.
- W4207055507 cites W2007909244 @default.
- W4207055507 cites W2012887432 @default.
- W4207055507 cites W2058220696 @default.
- W4207055507 cites W2068915554 @default.
- W4207055507 cites W2092750293 @default.
- W4207055507 cites W2123590349 @default.
- W4207055507 cites W2161058048 @default.
- W4207055507 cites W2161239029 @default.
- W4207055507 cites W2171046480 @default.
- W4207055507 cites W2197888933 @default.
- W4207055507 cites W2315089080 @default.
- W4207055507 cites W3084057565 @default.
- W4207055507 doi "https://doi.org/10.1080/07391102.2021.2014360" @default.
- W4207055507 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35068344" @default.
- W4207055507 hasPublicationYear "2022" @default.
- W4207055507 type Work @default.
- W4207055507 citedByCount "6" @default.
- W4207055507 countsByYear W42070555072022 @default.
- W4207055507 countsByYear W42070555072023 @default.
- W4207055507 crossrefType "journal-article" @default.
- W4207055507 hasAuthorship W4207055507A5033523155 @default.
- W4207055507 hasAuthorship W4207055507A5038379973 @default.
- W4207055507 hasAuthorship W4207055507A5062479689 @default.
- W4207055507 hasAuthorship W4207055507A5068480708 @default.
- W4207055507 hasAuthorship W4207055507A5068901861 @default.
- W4207055507 hasAuthorship W4207055507A5070849602 @default.
- W4207055507 hasConcept C159110408 @default.
- W4207055507 hasConcept C164126121 @default.
- W4207055507 hasConcept C178910836 @default.
- W4207055507 hasConcept C185592680 @default.
- W4207055507 hasConcept C2780874372 @default.
- W4207055507 hasConcept C41685203 @default.
- W4207055507 hasConcept C70721500 @default.
- W4207055507 hasConcept C71240020 @default.
- W4207055507 hasConcept C71924100 @default.
- W4207055507 hasConcept C86803240 @default.
- W4207055507 hasConceptScore W4207055507C159110408 @default.
- W4207055507 hasConceptScore W4207055507C164126121 @default.
- W4207055507 hasConceptScore W4207055507C178910836 @default.
- W4207055507 hasConceptScore W4207055507C185592680 @default.
- W4207055507 hasConceptScore W4207055507C2780874372 @default.
- W4207055507 hasConceptScore W4207055507C41685203 @default.
- W4207055507 hasConceptScore W4207055507C70721500 @default.
- W4207055507 hasConceptScore W4207055507C71240020 @default.
- W4207055507 hasConceptScore W4207055507C71924100 @default.
- W4207055507 hasConceptScore W4207055507C86803240 @default.
- W4207055507 hasLocation W42070555071 @default.
- W4207055507 hasLocation W42070555072 @default.
- W4207055507 hasOpenAccess W4207055507 @default.
- W4207055507 hasPrimaryLocation W42070555071 @default.
- W4207055507 hasRelatedWork W1614351934 @default.
- W4207055507 hasRelatedWork W2001717463 @default.
- W4207055507 hasRelatedWork W2016318508 @default.
- W4207055507 hasRelatedWork W2021283535 @default.
- W4207055507 hasRelatedWork W2024472470 @default.
- W4207055507 hasRelatedWork W2048834258 @default.
- W4207055507 hasRelatedWork W2141137068 @default.
- W4207055507 hasRelatedWork W2426696855 @default.
- W4207055507 hasRelatedWork W2950397829 @default.
- W4207055507 hasRelatedWork W936706037 @default.
- W4207055507 isParatext "false" @default.
- W4207055507 isRetracted "false" @default.
- W4207055507 workType "article" @default.