Matches in SemOpenAlex for { <https://semopenalex.org/work/W2113126058> ?p ?o ?g. }
Showing items 1 to 100 of
100
with 100 items per page.
- W2113126058 endingPage "4028" @default.
- W2113126058 startingPage "4019" @default.
- W2113126058 abstract "Hepatitis C virus (HCV) infection is a significant world health threat with frequently ineffective problem existed in the present treatment, thus representing a major unmet medical need. The nonstructural viral protein 5B (NS5B), one of the best-studied polymerase, has emerged as an attractive target for the development of novel therapeutics against hepatitis C virus. In this work, both ligand- and receptor- based three-dimensional quantitative structure – activity relationship (3D-QSAR) studies were carried out using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques on 360 benzothiadiazine scaffold-based derivatives as HCV GT-1b NS5B polymerase allosteric inhibitors. The resultant optimum 3D-QSAR model exhibited R2 cv of 0.54, R2 ncv of 0.72 and the predictive ability was validated by using an independent test set of 90 compounds which gave R2 pred value of 0.64. In addition, docking analysis and molecular dynamics simulation (MD) were also applied to elucidate the probable binding modes of these inhibitors at the allosteric site of the enzyme. Interpretation of the 3D contour maps in context of the topology of the allosteric binding site of NS5B provided insight into NS5B-inhibitor interactions. The information obtained from this work can be utilized to accurately predict the binding affinity of related analogues and also facilitate the future rational design of novel inhibitors with improved activity." @default.
- W2113126058 created "2016-06-24" @default.
- W2113126058 creator A5004147743 @default.
- W2113126058 creator A5014943949 @default.
- W2113126058 creator A5016557695 @default.
- W2113126058 creator A5034264463 @default.
- W2113126058 creator A5054042769 @default.
- W2113126058 date "2011-09-01" @default.
- W2113126058 modified "2023-09-27" @default.
- W2113126058 title "Insight into the Structural Requirements of Benzothiadiazine Scaffold-Based Derivatives as Hepatitis C Virus NS5B Polymerase Inhibitors Using 3D-QSAR, Molecular Docking and Molecular Dynamics" @default.
- W2113126058 doi "https://doi.org/10.2174/092986711796957220" @default.
- W2113126058 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21824089" @default.
- W2113126058 hasPublicationYear "2011" @default.
- W2113126058 type Work @default.
- W2113126058 sameAs 2113126058 @default.
- W2113126058 citedByCount "12" @default.
- W2113126058 countsByYear W21131260582012 @default.
- W2113126058 countsByYear W21131260582014 @default.
- W2113126058 countsByYear W21131260582016 @default.
- W2113126058 countsByYear W21131260582017 @default.
- W2113126058 countsByYear W21131260582018 @default.
- W2113126058 countsByYear W21131260582019 @default.
- W2113126058 countsByYear W21131260582021 @default.
- W2113126058 countsByYear W21131260582022 @default.
- W2113126058 crossrefType "journal-article" @default.
- W2113126058 hasAuthorship W2113126058A5004147743 @default.
- W2113126058 hasAuthorship W2113126058A5014943949 @default.
- W2113126058 hasAuthorship W2113126058A5016557695 @default.
- W2113126058 hasAuthorship W2113126058A5034264463 @default.
- W2113126058 hasAuthorship W2113126058A5054042769 @default.
- W2113126058 hasConcept C107824862 @default.
- W2113126058 hasConcept C147597530 @default.
- W2113126058 hasConcept C159047783 @default.
- W2113126058 hasConcept C159110408 @default.
- W2113126058 hasConcept C164126121 @default.
- W2113126058 hasConcept C166342909 @default.
- W2113126058 hasConcept C178790620 @default.
- W2113126058 hasConcept C178910836 @default.
- W2113126058 hasConcept C181199279 @default.
- W2113126058 hasConcept C185592680 @default.
- W2113126058 hasConcept C2522874641 @default.
- W2113126058 hasConcept C2776408679 @default.
- W2113126058 hasConcept C2778465066 @default.
- W2113126058 hasConcept C2781426373 @default.
- W2113126058 hasConcept C2781463415 @default.
- W2113126058 hasConcept C41685203 @default.
- W2113126058 hasConcept C55493867 @default.
- W2113126058 hasConcept C59593255 @default.
- W2113126058 hasConcept C70721500 @default.
- W2113126058 hasConcept C71240020 @default.
- W2113126058 hasConcept C71924100 @default.
- W2113126058 hasConcept C74187038 @default.
- W2113126058 hasConcept C82381507 @default.
- W2113126058 hasConcept C86803240 @default.
- W2113126058 hasConceptScore W2113126058C107824862 @default.
- W2113126058 hasConceptScore W2113126058C147597530 @default.
- W2113126058 hasConceptScore W2113126058C159047783 @default.
- W2113126058 hasConceptScore W2113126058C159110408 @default.
- W2113126058 hasConceptScore W2113126058C164126121 @default.
- W2113126058 hasConceptScore W2113126058C166342909 @default.
- W2113126058 hasConceptScore W2113126058C178790620 @default.
- W2113126058 hasConceptScore W2113126058C178910836 @default.
- W2113126058 hasConceptScore W2113126058C181199279 @default.
- W2113126058 hasConceptScore W2113126058C185592680 @default.
- W2113126058 hasConceptScore W2113126058C2522874641 @default.
- W2113126058 hasConceptScore W2113126058C2776408679 @default.
- W2113126058 hasConceptScore W2113126058C2778465066 @default.
- W2113126058 hasConceptScore W2113126058C2781426373 @default.
- W2113126058 hasConceptScore W2113126058C2781463415 @default.
- W2113126058 hasConceptScore W2113126058C41685203 @default.
- W2113126058 hasConceptScore W2113126058C55493867 @default.
- W2113126058 hasConceptScore W2113126058C59593255 @default.
- W2113126058 hasConceptScore W2113126058C70721500 @default.
- W2113126058 hasConceptScore W2113126058C71240020 @default.
- W2113126058 hasConceptScore W2113126058C71924100 @default.
- W2113126058 hasConceptScore W2113126058C74187038 @default.
- W2113126058 hasConceptScore W2113126058C82381507 @default.
- W2113126058 hasConceptScore W2113126058C86803240 @default.
- W2113126058 hasIssue "26" @default.
- W2113126058 hasLocation W21131260581 @default.
- W2113126058 hasLocation W21131260582 @default.
- W2113126058 hasOpenAccess W2113126058 @default.
- W2113126058 hasPrimaryLocation W21131260581 @default.
- W2113126058 hasRelatedWork W1995642225 @default.
- W2113126058 hasRelatedWork W2066112636 @default.
- W2113126058 hasRelatedWork W2113126058 @default.
- W2113126058 hasRelatedWork W2125129137 @default.
- W2113126058 hasRelatedWork W2136206204 @default.
- W2113126058 hasRelatedWork W2155655835 @default.
- W2113126058 hasRelatedWork W2888400067 @default.
- W2113126058 hasRelatedWork W3032650782 @default.
- W2113126058 hasRelatedWork W3095557543 @default.
- W2113126058 hasRelatedWork W3167546030 @default.
- W2113126058 hasVolume "18" @default.
- W2113126058 isParatext "false" @default.
- W2113126058 isRetracted "false" @default.
- W2113126058 magId "2113126058" @default.
- W2113126058 workType "article" @default.