Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308286144> ?p ?o ?g. }
Showing items 1 to 69 of
69
with 100 items per page.
- W4308286144 endingPage "371" @default.
- W4308286144 startingPage "371" @default.
- W4308286144 abstract "The ongoing interest of researchers in the direct-acting NS5B inhibitors in the development of viral disease hepatitis has attracted our attention in the direction of the development of a quantitative four-featured pharmacophore model containing HBA (2), HY (1), and PI (1) features. The model showed correlation coefficient, RMSD, and cost difference values as 0.895, 0.911, and 30.896, respectively. The model validation is done by using Fisher's randomization test (99%), internal and external tests set the expectation with r2 values of 0.80 and 0.65. Simultaneously, the 3D crystal structure of NS5B was utilized for generating a pharmacophore model design based on a structure with features generation 2 Hydrogen Bond Acceptors, 2 Hydrogen Bond Donors, and 2 Hydrophilic features. Further on these two models, HITS searches using NCI and Maybridge databases were done. Three hundred forty-five compounds were screened, and the three greatest potent hits were docked to the active site of NS5B. It was found that these docked conformations showed interactions with GLN446 and TYR448 amino acids, which are located at NS5B active site. In an instant, with the use of various computational methods in a sequence, we have identified novel structurally diverse NS5B inhibitors." @default.
- W4308286144 created "2022-11-10" @default.
- W4308286144 date "2022-10-07" @default.
- W4308286144 modified "2023-10-01" @default.
- W4308286144 title "Ligand and Structure-Based Pharmacophore Modelling, Computer-aided Screening and Molecular Docking to Detect Novel NS5B Polymerase Inhibitors as Anti-HCV Compounds" @default.
- W4308286144 doi "https://doi.org/10.33263/briac134.371" @default.
- W4308286144 hasPublicationYear "2022" @default.
- W4308286144 type Work @default.
- W4308286144 citedByCount "0" @default.
- W4308286144 crossrefType "journal-article" @default.
- W4308286144 hasBestOaLocation W43082861441 @default.
- W4308286144 hasConcept C104317684 @default.
- W4308286144 hasConcept C112887158 @default.
- W4308286144 hasConcept C135763542 @default.
- W4308286144 hasConcept C159110408 @default.
- W4308286144 hasConcept C178790620 @default.
- W4308286144 hasConcept C181199279 @default.
- W4308286144 hasConcept C185592680 @default.
- W4308286144 hasConcept C21951064 @default.
- W4308286144 hasConcept C2781426373 @default.
- W4308286144 hasConcept C2781463415 @default.
- W4308286144 hasConcept C32909587 @default.
- W4308286144 hasConcept C41183919 @default.
- W4308286144 hasConcept C41685203 @default.
- W4308286144 hasConcept C55493867 @default.
- W4308286144 hasConcept C56173144 @default.
- W4308286144 hasConcept C70721500 @default.
- W4308286144 hasConcept C71240020 @default.
- W4308286144 hasConcept C71924100 @default.
- W4308286144 hasConcept C86803240 @default.
- W4308286144 hasConceptScore W4308286144C104317684 @default.
- W4308286144 hasConceptScore W4308286144C112887158 @default.
- W4308286144 hasConceptScore W4308286144C135763542 @default.
- W4308286144 hasConceptScore W4308286144C159110408 @default.
- W4308286144 hasConceptScore W4308286144C178790620 @default.
- W4308286144 hasConceptScore W4308286144C181199279 @default.
- W4308286144 hasConceptScore W4308286144C185592680 @default.
- W4308286144 hasConceptScore W4308286144C21951064 @default.
- W4308286144 hasConceptScore W4308286144C2781426373 @default.
- W4308286144 hasConceptScore W4308286144C2781463415 @default.
- W4308286144 hasConceptScore W4308286144C32909587 @default.
- W4308286144 hasConceptScore W4308286144C41183919 @default.
- W4308286144 hasConceptScore W4308286144C41685203 @default.
- W4308286144 hasConceptScore W4308286144C55493867 @default.
- W4308286144 hasConceptScore W4308286144C56173144 @default.
- W4308286144 hasConceptScore W4308286144C70721500 @default.
- W4308286144 hasConceptScore W4308286144C71240020 @default.
- W4308286144 hasConceptScore W4308286144C71924100 @default.
- W4308286144 hasConceptScore W4308286144C86803240 @default.
- W4308286144 hasIssue "4" @default.
- W4308286144 hasLocation W43082861441 @default.
- W4308286144 hasOpenAccess W4308286144 @default.
- W4308286144 hasPrimaryLocation W43082861441 @default.
- W4308286144 hasRelatedWork W1965316117 @default.
- W4308286144 hasRelatedWork W2078589566 @default.
- W4308286144 hasRelatedWork W2131324473 @default.
- W4308286144 hasRelatedWork W2136206204 @default.
- W4308286144 hasRelatedWork W2155655835 @default.
- W4308286144 hasRelatedWork W2329879268 @default.
- W4308286144 hasRelatedWork W2886759424 @default.
- W4308286144 hasRelatedWork W2952300911 @default.
- W4308286144 hasRelatedWork W2954898935 @default.
- W4308286144 hasRelatedWork W4248700546 @default.
- W4308286144 hasVolume "13" @default.
- W4308286144 isParatext "false" @default.
- W4308286144 isRetracted "false" @default.
- W4308286144 workType "article" @default.