Matches in SemOpenAlex for { <https://semopenalex.org/work/W3146990218> ?p ?o ?g. }
- W3146990218 endingPage "e06646" @default.
- W3146990218 startingPage "e06646" @default.
- W3146990218 abstract "The IUPAC name of curcumin is (1E, 6E)-1,7-Bis(4-hydroxy-3methoxyphenyl) hepta-1,6-e-3,5-dione (7B3M5D) and is characterized by spectroscopic profiling with FT-IR and FT-Raman spectra obtained both experimentally and theoretically. PED analysis was done for the confirmation of minimum energy obtained in the title compound. Optimized geometrical parameters are compared with experimental values obtained for 7B3M5D by utilizing B3LYP functional employing 6–311++G (d,p) level of theory. The HOMO-LUMO, MEP, and Fukui function analysis has been used to elucidate the information regarding charge transfer within the molecule. The stabilization energy and charge delocalization of the 7B3M5D were performed by NBO analysis. This article assesses that the title compound act as a potential inhibitor of the PI3K/AKT inhibitor through in silico studies, like molecular docking, molecular dynamics (MD), ADMET prediction and also this molecule obeys Lipinski's rule of five. 7B3M5D was docked effectively in the active site of PI3K/AKT inhibitor." @default.
- W3146990218 created "2021-04-13" @default.
- W3146990218 creator A5004131969 @default.
- W3146990218 creator A5006350055 @default.
- W3146990218 creator A5006581819 @default.
- W3146990218 creator A5069904253 @default.
- W3146990218 creator A5073665019 @default.
- W3146990218 date "2021-04-01" @default.
- W3146990218 modified "2023-09-25" @default.
- W3146990218 title "Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor" @default.
- W3146990218 cites W1661647511 @default.
- W3146990218 cites W1955479687 @default.
- W3146990218 cites W1966078827 @default.
- W3146990218 cites W1967161585 @default.
- W3146990218 cites W1980972649 @default.
- W3146990218 cites W1986056795 @default.
- W3146990218 cites W1998363879 @default.
- W3146990218 cites W2009867031 @default.
- W3146990218 cites W2010427019 @default.
- W3146990218 cites W2025762777 @default.
- W3146990218 cites W2027124732 @default.
- W3146990218 cites W2038767330 @default.
- W3146990218 cites W2043737771 @default.
- W3146990218 cites W2052907531 @default.
- W3146990218 cites W2067378435 @default.
- W3146990218 cites W2069610895 @default.
- W3146990218 cites W2082416335 @default.
- W3146990218 cites W2082473218 @default.
- W3146990218 cites W2082886128 @default.
- W3146990218 cites W2088702507 @default.
- W3146990218 cites W2091271911 @default.
- W3146990218 cites W2106787323 @default.
- W3146990218 cites W2118857937 @default.
- W3146990218 cites W2126839635 @default.
- W3146990218 cites W2129242642 @default.
- W3146990218 cites W2149131962 @default.
- W3146990218 cites W2157970175 @default.
- W3146990218 cites W2229509093 @default.
- W3146990218 cites W2513256248 @default.
- W3146990218 cites W2525611773 @default.
- W3146990218 cites W2621381504 @default.
- W3146990218 cites W2771900491 @default.
- W3146990218 cites W2772601830 @default.
- W3146990218 cites W2806520782 @default.
- W3146990218 cites W2909680503 @default.
- W3146990218 cites W2921913353 @default.
- W3146990218 cites W2942084807 @default.
- W3146990218 cites W2972354532 @default.
- W3146990218 cites W3026979789 @default.
- W3146990218 cites W3045667589 @default.
- W3146990218 cites W3068718636 @default.
- W3146990218 cites W3077488749 @default.
- W3146990218 cites W4248107770 @default.
- W3146990218 doi "https://doi.org/10.1016/j.heliyon.2021.e06646" @default.
- W3146990218 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8056428" @default.
- W3146990218 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33898809" @default.
- W3146990218 hasPublicationYear "2021" @default.
- W3146990218 type Work @default.
- W3146990218 sameAs 3146990218 @default.
- W3146990218 citedByCount "9" @default.
- W3146990218 countsByYear W31469902182022 @default.
- W3146990218 countsByYear W31469902182023 @default.
- W3146990218 crossrefType "journal-article" @default.
- W3146990218 hasAuthorship W3146990218A5004131969 @default.
- W3146990218 hasAuthorship W3146990218A5006350055 @default.
- W3146990218 hasAuthorship W3146990218A5006581819 @default.
- W3146990218 hasAuthorship W3146990218A5069904253 @default.
- W3146990218 hasAuthorship W3146990218A5073665019 @default.
- W3146990218 hasBestOaLocation W31469902181 @default.
- W3146990218 hasConcept C104317684 @default.
- W3146990218 hasConcept C120665830 @default.
- W3146990218 hasConcept C121332964 @default.
- W3146990218 hasConcept C130188946 @default.
- W3146990218 hasConcept C14158195 @default.
- W3146990218 hasConcept C147597530 @default.
- W3146990218 hasConcept C152365726 @default.
- W3146990218 hasConcept C159110408 @default.
- W3146990218 hasConcept C178790620 @default.
- W3146990218 hasConcept C185592680 @default.
- W3146990218 hasConcept C2775905019 @default.
- W3146990218 hasConcept C2778250585 @default.
- W3146990218 hasConcept C32909587 @default.
- W3146990218 hasConcept C40003534 @default.
- W3146990218 hasConcept C41685203 @default.
- W3146990218 hasConcept C41847442 @default.
- W3146990218 hasConcept C55493867 @default.
- W3146990218 hasConcept C59593255 @default.
- W3146990218 hasConcept C70050531 @default.
- W3146990218 hasConcept C71240020 @default.
- W3146990218 hasConcept C71924100 @default.
- W3146990218 hasConceptScore W3146990218C104317684 @default.
- W3146990218 hasConceptScore W3146990218C120665830 @default.
- W3146990218 hasConceptScore W3146990218C121332964 @default.
- W3146990218 hasConceptScore W3146990218C130188946 @default.
- W3146990218 hasConceptScore W3146990218C14158195 @default.
- W3146990218 hasConceptScore W3146990218C147597530 @default.
- W3146990218 hasConceptScore W3146990218C152365726 @default.
- W3146990218 hasConceptScore W3146990218C159110408 @default.