Matches in SemOpenAlex for { <https://semopenalex.org/work/W2040312862> ?p ?o ?g. }
- W2040312862 endingPage "978" @default.
- W2040312862 startingPage "964" @default.
- W2040312862 abstract "To identify the critical chemical features, with reliable geometric constraints, that contributes to the inhibition of butyrylcholinesterase (BChE) function.Ligand-based pharmacophore modeling was used to identify the critical chemical features of BChE inhibitors. The generated pharmacophore model was validated using various techniques, such as Fischer's randomization method, test set, and decoy set. The best pharmacophore model was used as a query in virtual screening to identify novel scaffolds that inhibit BChE. Compounds selected by the best hypothesis in the virtual screening were tested for drug-like properties, and molecular docking study was applied to determine the optimal orientation of the hit compounds in the BChE active site. To find the reactivity of the hit compounds, frontier orbital analysis was carried out using density functional theory.Based on its correlation coefficient (0.96), root mean square (RMS) deviation (1.01), and total cost (105.72), the quantitative hypothesis Hypo1 consisting of 2 HBA, 1 Hy-Ali, and 1 Hy-Ar was selected as the best hypothesis. Thus, Hypo1 was used as a 3D query in virtual screening of the Maybridge and Chembridge databases. The hit compounds were filtered using ADMET, Lipinski's Rule of Five, and molecular docking to reduce the number of false positive results. Finally, 33 compounds were selected based on their critical interactions with the significant amino acids in BChE's active site. To confirm the inhibitors' potencies, the orbital energies, such as HOMO and LUMO, of the hit compounds and 7 training set compounds were calculated. Among the 33 hit compounds, 10 compounds with the highest HOMO values were selected, and this set was further culled to 5 compounds based on their energy gaps important for stability and energy transfer. From the overall results, 5 hit compounds were confirmed to be potential BChE inhibitors that satisfied all the pharmacophoric features in Hypo1.This study pinpoints important chemical features with geometric constraints that contribute to the inhibition of BChE activity. Five compounds are selected as the best hit BchE-inhibitory compounds." @default.
- W2040312862 created "2016-06-24" @default.
- W2040312862 creator A5001061892 @default.
- W2040312862 creator A5080754692 @default.
- W2040312862 date "2012-06-11" @default.
- W2040312862 modified "2023-10-17" @default.
- W2040312862 title "Pharmacophore-based virtual screening and density functional theory approach to identifying novel butyrylcholinesterase inhibitors" @default.
- W2040312862 cites W1483073498 @default.
- W2040312862 cites W1510064740 @default.
- W2040312862 cites W1547606796 @default.
- W2040312862 cites W1971878065 @default.
- W2040312862 cites W1980066215 @default.
- W2040312862 cites W1981363320 @default.
- W2040312862 cites W1983128308 @default.
- W2040312862 cites W1983304433 @default.
- W2040312862 cites W1997498052 @default.
- W2040312862 cites W2000295674 @default.
- W2040312862 cites W2000660723 @default.
- W2040312862 cites W2007746855 @default.
- W2040312862 cites W2012332089 @default.
- W2040312862 cites W2013132270 @default.
- W2040312862 cites W2015859691 @default.
- W2040312862 cites W2026021002 @default.
- W2040312862 cites W2027392147 @default.
- W2040312862 cites W2029853910 @default.
- W2040312862 cites W2032423939 @default.
- W2040312862 cites W2046121774 @default.
- W2040312862 cites W2048006402 @default.
- W2040312862 cites W2052190285 @default.
- W2040312862 cites W2055603497 @default.
- W2040312862 cites W2060290647 @default.
- W2040312862 cites W2061354942 @default.
- W2040312862 cites W2064572456 @default.
- W2040312862 cites W2065982051 @default.
- W2040312862 cites W2067207334 @default.
- W2040312862 cites W2068265873 @default.
- W2040312862 cites W2069828327 @default.
- W2040312862 cites W2070566742 @default.
- W2040312862 cites W2071335908 @default.
- W2040312862 cites W2072688677 @default.
- W2040312862 cites W2074919962 @default.
- W2040312862 cites W2090663532 @default.
- W2040312862 cites W2098437204 @default.
- W2040312862 cites W2108825946 @default.
- W2040312862 cites W2111863354 @default.
- W2040312862 cites W2122185173 @default.
- W2040312862 cites W2137810671 @default.
- W2040312862 cites W2162166182 @default.
- W2040312862 cites W4248107770 @default.
- W2040312862 cites W981498444 @default.
- W2040312862 cites W1983521336 @default.
- W2040312862 doi "https://doi.org/10.1038/aps.2012.21" @default.
- W2040312862 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4077067" @default.
- W2040312862 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22684028" @default.
- W2040312862 hasPublicationYear "2012" @default.
- W2040312862 type Work @default.
- W2040312862 sameAs 2040312862 @default.
- W2040312862 citedByCount "65" @default.
- W2040312862 countsByYear W20403128622012 @default.
- W2040312862 countsByYear W20403128622013 @default.
- W2040312862 countsByYear W20403128622014 @default.
- W2040312862 countsByYear W20403128622015 @default.
- W2040312862 countsByYear W20403128622016 @default.
- W2040312862 countsByYear W20403128622017 @default.
- W2040312862 countsByYear W20403128622018 @default.
- W2040312862 countsByYear W20403128622019 @default.
- W2040312862 countsByYear W20403128622020 @default.
- W2040312862 countsByYear W20403128622021 @default.
- W2040312862 countsByYear W20403128622022 @default.
- W2040312862 countsByYear W20403128622023 @default.
- W2040312862 crossrefType "journal-article" @default.
- W2040312862 hasAuthorship W2040312862A5001061892 @default.
- W2040312862 hasAuthorship W2040312862A5080754692 @default.
- W2040312862 hasBestOaLocation W20403128621 @default.
- W2040312862 hasConcept C103697762 @default.
- W2040312862 hasConcept C104317684 @default.
- W2040312862 hasConcept C119857082 @default.
- W2040312862 hasConcept C12267149 @default.
- W2040312862 hasConcept C159110408 @default.
- W2040312862 hasConcept C164085508 @default.
- W2040312862 hasConcept C178790620 @default.
- W2040312862 hasConcept C181199279 @default.
- W2040312862 hasConcept C185592680 @default.
- W2040312862 hasConcept C203394866 @default.
- W2040312862 hasConcept C2775905019 @default.
- W2040312862 hasConcept C2778816929 @default.
- W2040312862 hasConcept C2779059548 @default.
- W2040312862 hasConcept C2779101902 @default.
- W2040312862 hasConcept C41008148 @default.
- W2040312862 hasConcept C41685203 @default.
- W2040312862 hasConcept C41847442 @default.
- W2040312862 hasConcept C55493867 @default.
- W2040312862 hasConcept C56173144 @default.
- W2040312862 hasConcept C70721500 @default.
- W2040312862 hasConcept C71240020 @default.
- W2040312862 hasConcept C71924100 @default.
- W2040312862 hasConcept C86803240 @default.
- W2040312862 hasConceptScore W2040312862C103697762 @default.