Matches in SemOpenAlex for { <https://semopenalex.org/work/W2400201900> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W2400201900 endingPage "106" @default.
- W2400201900 startingPage "97" @default.
- W2400201900 abstract "Cocsuline, a biologically active natural product, is biosynthetically related to the more common bisbenzylisoquinoline alkaloids. We perform a comprehensive quantum chemical analysis on cocsuline using density functional theory at B3LYP/6-311G(d,p) level. The equilibrium molecular structure of cocs uline has been obtained. The weak intra-molecular C-H…O interaction is recognized, characterized and quantified by quantum theory of atoms in molecule (QTAIM). The chemical reactivity of cocsuline is explained and discussed with the help of HOMO, LUMO and MESP surfaces. The vibrational infrared spectrum of cocsuline has been calculated and prominent vibrational modes have been assigned. A good agreement between our calculated wavenumbers and experimentally reported values has been observed. The molecular docking of cocsuline into dihydrofolate reductase receptor shows that it may inhibits this enzyme and acts as an effective antimalarial drug." @default.
- W2400201900 created "2016-06-24" @default.
- W2400201900 creator A5036036372 @default.
- W2400201900 creator A5058588536 @default.
- W2400201900 creator A5077762891 @default.
- W2400201900 date "2016-04-16" @default.
- W2400201900 modified "2023-09-25" @default.
- W2400201900 title "Quantum chemical studies on cocsuline using density functional theory and its docking into dihydrofolate reductase receptor" @default.
- W2400201900 cites W1972295548 @default.
- W2400201900 cites W1974639933 @default.
- W2400201900 cites W1981111904 @default.
- W2400201900 cites W2007276893 @default.
- W2400201900 cites W2023271753 @default.
- W2400201900 cites W2044840126 @default.
- W2400201900 cites W2051626834 @default.
- W2400201900 cites W2064876166 @default.
- W2400201900 cites W2071105931 @default.
- W2400201900 cites W2079179747 @default.
- W2400201900 cites W2089962804 @default.
- W2400201900 cites W2095554063 @default.
- W2400201900 cites W2143981217 @default.
- W2400201900 cites W2161311583 @default.
- W2400201900 cites W2188000777 @default.
- W2400201900 cites W2284734528 @default.
- W2400201900 cites W2325292865 @default.
- W2400201900 cites W2472372305 @default.
- W2400201900 cites W315138373 @default.
- W2400201900 cites W4235908140 @default.
- W2400201900 doi "https://doi.org/10.3233/mgc-150187" @default.
- W2400201900 hasPublicationYear "2016" @default.
- W2400201900 type Work @default.
- W2400201900 sameAs 2400201900 @default.
- W2400201900 citedByCount "2" @default.
- W2400201900 countsByYear W24002019002022 @default.
- W2400201900 countsByYear W24002019002023 @default.
- W2400201900 crossrefType "journal-article" @default.
- W2400201900 hasAuthorship W2400201900A5036036372 @default.
- W2400201900 hasAuthorship W2400201900A5058588536 @default.
- W2400201900 hasAuthorship W2400201900A5077762891 @default.
- W2400201900 hasConcept C14158195 @default.
- W2400201900 hasConcept C147597530 @default.
- W2400201900 hasConcept C152365726 @default.
- W2400201900 hasConcept C159110408 @default.
- W2400201900 hasConcept C178790620 @default.
- W2400201900 hasConcept C181199279 @default.
- W2400201900 hasConcept C185592680 @default.
- W2400201900 hasConcept C2781320022 @default.
- W2400201900 hasConcept C2991951333 @default.
- W2400201900 hasConcept C32909587 @default.
- W2400201900 hasConcept C41685203 @default.
- W2400201900 hasConcept C63385615 @default.
- W2400201900 hasConcept C71240020 @default.
- W2400201900 hasConcept C71924100 @default.
- W2400201900 hasConceptScore W2400201900C14158195 @default.
- W2400201900 hasConceptScore W2400201900C147597530 @default.
- W2400201900 hasConceptScore W2400201900C152365726 @default.
- W2400201900 hasConceptScore W2400201900C159110408 @default.
- W2400201900 hasConceptScore W2400201900C178790620 @default.
- W2400201900 hasConceptScore W2400201900C181199279 @default.
- W2400201900 hasConceptScore W2400201900C185592680 @default.
- W2400201900 hasConceptScore W2400201900C2781320022 @default.
- W2400201900 hasConceptScore W2400201900C2991951333 @default.
- W2400201900 hasConceptScore W2400201900C32909587 @default.
- W2400201900 hasConceptScore W2400201900C41685203 @default.
- W2400201900 hasConceptScore W2400201900C63385615 @default.
- W2400201900 hasConceptScore W2400201900C71240020 @default.
- W2400201900 hasConceptScore W2400201900C71924100 @default.
- W2400201900 hasIssue "2" @default.
- W2400201900 hasLocation W24002019001 @default.
- W2400201900 hasOpenAccess W2400201900 @default.
- W2400201900 hasPrimaryLocation W24002019001 @default.
- W2400201900 hasRelatedWork W1986525946 @default.
- W2400201900 hasRelatedWork W2016832462 @default.
- W2400201900 hasRelatedWork W2341267981 @default.
- W2400201900 hasRelatedWork W2518859508 @default.
- W2400201900 hasRelatedWork W2618963118 @default.
- W2400201900 hasRelatedWork W3093965456 @default.
- W2400201900 hasRelatedWork W3156424397 @default.
- W2400201900 hasRelatedWork W3196168277 @default.
- W2400201900 hasRelatedWork W3214653323 @default.
- W2400201900 hasRelatedWork W4205705474 @default.
- W2400201900 hasVolume "15" @default.
- W2400201900 isParatext "false" @default.
- W2400201900 isRetracted "false" @default.
- W2400201900 magId "2400201900" @default.
- W2400201900 workType "article" @default.