Matches in SemOpenAlex for { <https://semopenalex.org/work/W3147087488> ?p ?o ?g. }
Showing items 1 to 61 of
61
with 100 items per page.
- W3147087488 endingPage "138" @default.
- W3147087488 startingPage "123" @default.
- W3147087488 abstract "Computer-aided drug screening by 2D-QSAR, CoMFA, molecular docking, and molecular dynamics (MD) simulation may provide an effective approach to identifying promising drug repurposing candidates for Chlamydia trachomatis treatment. In this analysis, molecular descriptors were used to achieve a statistically momentous 2D-QSAR model (R2 = 0.637; Q2 = 0.5388). The 2D-QSAR model’s robustness was considered by the internal leave-one-out cross-validated regression coefficient values (Q2) and the training set values [(r^2-r0^2)/r^2]. Between the experimental and predicted pIC50 value, the overall standard deviation error of prediction (SDEP) was 0.2448, showing strong 2D-QSAR model predictability. The QSAR model was able to systematically predict anti-bacterial behavior with an R2pred value of 0.506 for the external data set 9 of the thiazolino 2-pyridone amide derivative. Comparative molecular field analysis (CoMFA (FFDSEL) Q2LOO = 0.238, R2 = 0.943) and CoMFA (UVEPLS) (Q2LOO = 0.553, R2 = 0.943) were used. CoMFA (UVEPLS) had strong certification and prediction capabilities. We analyzed the binding effect of the derivatives, where compounds 29 and 31 have the least binding energy. Compounds 29 and 31 interact with main active site residues, including Glu154, Leu142, His87, Arg150, Phe151, Asn138, Gly141, His88, Ile137, Cys85 and 145, respectively, through the binding interaction modes of the molecular docking inhibitor sequence. Further molecular dynamics simulations (MD) were performed on both compounds, and their potential binding modes were explored. Glu154, Phe151, Arg150, Asn138, Gly141, Cys145, and Ile137 have been found to play a key role in stabilizing inhibitors. Besides, the prediction of a golden triangle for the series was carried out. The findings will provide useful guidance in the future for the design of new inhibitors of Chlamydia trachomatis." @default.
- W3147087488 created "2021-04-13" @default.
- W3147087488 creator A5017427535 @default.
- W3147087488 creator A5032573298 @default.
- W3147087488 creator A5034554869 @default.
- W3147087488 creator A5044356036 @default.
- W3147087488 date "2020-11-01" @default.
- W3147087488 modified "2023-09-23" @default.
- W3147087488 title "Computational Modeling and Molecular dynamics Simulations of Thiazolino 2-pyridone amide analog compounds as Chlamydia trachomatis inhibitor" @default.
- W3147087488 doi "https://doi.org/10.22034/jchemlett.2021.262437.1011" @default.
- W3147087488 hasPublicationYear "2020" @default.
- W3147087488 type Work @default.
- W3147087488 sameAs 3147087488 @default.
- W3147087488 citedByCount "1" @default.
- W3147087488 countsByYear W31470874882021 @default.
- W3147087488 crossrefType "journal-article" @default.
- W3147087488 hasAuthorship W3147087488A5017427535 @default.
- W3147087488 hasAuthorship W3147087488A5032573298 @default.
- W3147087488 hasAuthorship W3147087488A5034554869 @default.
- W3147087488 hasAuthorship W3147087488A5044356036 @default.
- W3147087488 hasConcept C147597530 @default.
- W3147087488 hasConcept C164126121 @default.
- W3147087488 hasConcept C185592680 @default.
- W3147087488 hasConcept C59593255 @default.
- W3147087488 hasConcept C71240020 @default.
- W3147087488 hasConceptScore W3147087488C147597530 @default.
- W3147087488 hasConceptScore W3147087488C164126121 @default.
- W3147087488 hasConceptScore W3147087488C185592680 @default.
- W3147087488 hasConceptScore W3147087488C59593255 @default.
- W3147087488 hasConceptScore W3147087488C71240020 @default.
- W3147087488 hasIssue "3" @default.
- W3147087488 hasLocation W31470874881 @default.
- W3147087488 hasOpenAccess W3147087488 @default.
- W3147087488 hasPrimaryLocation W31470874881 @default.
- W3147087488 hasRelatedWork W1007490354 @default.
- W3147087488 hasRelatedWork W1984370050 @default.
- W3147087488 hasRelatedWork W1984783030 @default.
- W3147087488 hasRelatedWork W2059851060 @default.
- W3147087488 hasRelatedWork W2071411722 @default.
- W3147087488 hasRelatedWork W2075202856 @default.
- W3147087488 hasRelatedWork W2078139501 @default.
- W3147087488 hasRelatedWork W2296388594 @default.
- W3147087488 hasRelatedWork W2362604278 @default.
- W3147087488 hasRelatedWork W2380465650 @default.
- W3147087488 hasRelatedWork W2593296833 @default.
- W3147087488 hasRelatedWork W2769510309 @default.
- W3147087488 hasRelatedWork W2901570671 @default.
- W3147087488 hasRelatedWork W2927526355 @default.
- W3147087488 hasRelatedWork W2952893034 @default.
- W3147087488 hasRelatedWork W306018032 @default.
- W3147087488 hasRelatedWork W3167393990 @default.
- W3147087488 hasRelatedWork W3201487472 @default.
- W3147087488 hasRelatedWork W3202296615 @default.
- W3147087488 hasRelatedWork W2182922838 @default.
- W3147087488 hasVolume "1" @default.
- W3147087488 isParatext "false" @default.
- W3147087488 isRetracted "false" @default.
- W3147087488 magId "3147087488" @default.
- W3147087488 workType "article" @default.