Matches in SemOpenAlex for { <https://semopenalex.org/work/W4383103071> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W4383103071 abstract "Abstract The reaction mechanism of cytochrome P450‐mediated intramolecular cyclization of 2‐aminoamide compounds to imidazolinone was studied by density functional theory. The cyclization reaction involves three steps: hydrogen abstraction, dehydration of intermediates to zwitterions and final ring closure. Interestingly, high spin (HS) state P450‐catalyzed dehydration exhibits a mechanism distinct from conventional processes such as in low spin state. In HS pathways, the hydroxyl group after hydrogen abstraction does not rebound but produce an intermediate, which makes the second hydrogen abstraction regioselective. Regioselectivity leads to diverse intermediates and mechanisms to zwitterion, which implies different functions of the high and low spin states P450. The alkylamine nitrogen and amide group are key groups to enables regioselectivity of in HS pathway. Small changes of molecular structure can affect the molecular transformation process, indicating the complex regulation of electronic state to reaction process. The results lay the theoretical basis for the regioselectivity determined by P450 enzyme and substrate structure together. The research establishes a foundation for the drug design, drug metabolite, and synthesis of nitrogen‐containing heterocyclic drugs." @default.
- W4383103071 created "2023-07-05" @default.
- W4383103071 creator A5006954744 @default.
- W4383103071 creator A5016416589 @default.
- W4383103071 creator A5016886928 @default.
- W4383103071 creator A5061801421 @default.
- W4383103071 date "2023-07-04" @default.
- W4383103071 modified "2023-10-17" @default.
- W4383103071 title "Regioselectivity of <scp>C</scp><scp>H</scp> activation in cytochrome <scp>P450</scp>‐catalyzed intramolecular cyclization of alkylamine compounds" @default.
- W4383103071 cites W2004190033 @default.
- W4383103071 cites W2011905130 @default.
- W4383103071 cites W2029326212 @default.
- W4383103071 cites W2029390365 @default.
- W4383103071 cites W2032615225 @default.
- W4383103071 cites W2067718414 @default.
- W4383103071 cites W2070622510 @default.
- W4383103071 cites W2093914988 @default.
- W4383103071 cites W2100984893 @default.
- W4383103071 cites W2106195907 @default.
- W4383103071 cites W2114989532 @default.
- W4383103071 cites W2121192230 @default.
- W4383103071 cites W2132525235 @default.
- W4383103071 cites W2140158011 @default.
- W4383103071 cites W2141168917 @default.
- W4383103071 cites W2180058938 @default.
- W4383103071 cites W2234552091 @default.
- W4383103071 cites W2310012313 @default.
- W4383103071 cites W2509828692 @default.
- W4383103071 cites W2739439285 @default.
- W4383103071 cites W2782897822 @default.
- W4383103071 cites W2925153861 @default.
- W4383103071 cites W2996518296 @default.
- W4383103071 cites W3034310241 @default.
- W4383103071 cites W3081464169 @default.
- W4383103071 cites W3089400905 @default.
- W4383103071 cites W3187259692 @default.
- W4383103071 cites W3193882590 @default.
- W4383103071 cites W3203161262 @default.
- W4383103071 cites W4220694746 @default.
- W4383103071 doi "https://doi.org/10.1002/qua.27193" @default.
- W4383103071 hasPublicationYear "2023" @default.
- W4383103071 type Work @default.
- W4383103071 citedByCount "0" @default.
- W4383103071 crossrefType "journal-article" @default.
- W4383103071 hasAuthorship W4383103071A5006954744 @default.
- W4383103071 hasAuthorship W4383103071A5016416589 @default.
- W4383103071 hasAuthorship W4383103071A5016886928 @default.
- W4383103071 hasAuthorship W4383103071A5061801421 @default.
- W4383103071 hasConcept C161790260 @default.
- W4383103071 hasConcept C178790620 @default.
- W4383103071 hasConcept C181199279 @default.
- W4383103071 hasConcept C185592680 @default.
- W4383103071 hasConcept C2778439535 @default.
- W4383103071 hasConcept C512968161 @default.
- W4383103071 hasConcept C526171541 @default.
- W4383103071 hasConcept C59759590 @default.
- W4383103071 hasConcept C71240020 @default.
- W4383103071 hasConcept C75079739 @default.
- W4383103071 hasConcept C81022585 @default.
- W4383103071 hasConceptScore W4383103071C161790260 @default.
- W4383103071 hasConceptScore W4383103071C178790620 @default.
- W4383103071 hasConceptScore W4383103071C181199279 @default.
- W4383103071 hasConceptScore W4383103071C185592680 @default.
- W4383103071 hasConceptScore W4383103071C2778439535 @default.
- W4383103071 hasConceptScore W4383103071C512968161 @default.
- W4383103071 hasConceptScore W4383103071C526171541 @default.
- W4383103071 hasConceptScore W4383103071C59759590 @default.
- W4383103071 hasConceptScore W4383103071C71240020 @default.
- W4383103071 hasConceptScore W4383103071C75079739 @default.
- W4383103071 hasConceptScore W4383103071C81022585 @default.
- W4383103071 hasIssue "20" @default.
- W4383103071 hasLocation W43831030711 @default.
- W4383103071 hasOpenAccess W4383103071 @default.
- W4383103071 hasPrimaryLocation W43831030711 @default.
- W4383103071 hasRelatedWork W1993639436 @default.
- W4383103071 hasRelatedWork W2010006047 @default.
- W4383103071 hasRelatedWork W2042011280 @default.
- W4383103071 hasRelatedWork W2059203659 @default.
- W4383103071 hasRelatedWork W2072975740 @default.
- W4383103071 hasRelatedWork W2951239537 @default.
- W4383103071 hasRelatedWork W2951539138 @default.
- W4383103071 hasRelatedWork W2953245046 @default.
- W4383103071 hasRelatedWork W3060712741 @default.
- W4383103071 hasRelatedWork W4386251456 @default.
- W4383103071 hasVolume "123" @default.
- W4383103071 isParatext "false" @default.
- W4383103071 isRetracted "false" @default.
- W4383103071 workType "article" @default.