Matches in SemOpenAlex for { <https://semopenalex.org/work/W2161644738> ?p ?o ?g. }
- W2161644738 abstract "Cytochrome P450 (CYP) enzymes play a critical role in detoxication and bioactivation of xenobiotics; thus, the ability to predict the biotransformation rates and regioselectivity of CYP enzymes toward substrates is an important goal in toxicology and pharmacology. Here, we present the use of the semiempirical quantum chemistry method SAM1 to rapidly estimate relative activation enthalpies (ΔH(‡)) for the hydroxylation of aliphatic carbon centers of various substrates. The ΔH(‡) were determined via a reaction path calculation, in the reverse direction (RRP), using the iron-hydroxo-porphine intermediate and the substrate radical. The SAM1 ΔH(‡) were calculated via unrestricted Hartree-Fock (UHF) and configuration interaction (CI) formalisms for both the doublet and quartet spin states. The SAM1 RRP ΔH(‡), after subtracting a correction factor, were compared with density functional theory (DFT) B3LYP activation energies for two sets of substrates and showed R(2) ranging from 0.69 to 0.89, and mean absolute differences ranging from 1.2 ± 1.0 to 1.7 ± 1.5 kcal/mol. SAM1 UHF and CI RRP calculation times were, on average, more than 200 times faster than those for the corresponding forward reaction path DFT calculations. Certain key transition-state (TS) geometry measurements, such as the forming O···H bond length, showed good correlation with the DFT values. These results suggest that the SAM1 RRP approach can be used to rapidly estimate the DFT activation energy and some key TS geometry measurements and can potentially be applied to estimate substrate hydroxylation rates and regioselectivity by CYP enzymes." @default.
- W2161644738 created "2016-06-24" @default.
- W2161644738 creator A5005661859 @default.
- W2161644738 creator A5030652154 @default.
- W2161644738 creator A5090227920 @default.
- W2161644738 date "2010-10-05" @default.
- W2161644738 modified "2023-09-26" @default.
- W2161644738 title "Rapid estimation of activation enthalpies for cytochrome-P450-mediated hydroxylations" @default.
- W2161644738 cites W1537833276 @default.
- W2161644738 cites W1570930116 @default.
- W2161644738 cites W1590883033 @default.
- W2161644738 cites W1948480439 @default.
- W2161644738 cites W1970915662 @default.
- W2161644738 cites W1971223189 @default.
- W2161644738 cites W1978431190 @default.
- W2161644738 cites W1982320452 @default.
- W2161644738 cites W1989555601 @default.
- W2161644738 cites W1991972770 @default.
- W2161644738 cites W1996939982 @default.
- W2161644738 cites W1997039157 @default.
- W2161644738 cites W1998710563 @default.
- W2161644738 cites W2010582382 @default.
- W2161644738 cites W2024897249 @default.
- W2161644738 cites W2025317111 @default.
- W2161644738 cites W2026273772 @default.
- W2161644738 cites W2030684958 @default.
- W2161644738 cites W2031655565 @default.
- W2161644738 cites W2035565442 @default.
- W2161644738 cites W2035595035 @default.
- W2161644738 cites W2039597160 @default.
- W2161644738 cites W2041792275 @default.
- W2161644738 cites W2044589821 @default.
- W2161644738 cites W2048241319 @default.
- W2161644738 cites W2052958668 @default.
- W2161644738 cites W2053871943 @default.
- W2161644738 cites W2065602856 @default.
- W2161644738 cites W2065895273 @default.
- W2161644738 cites W2066950391 @default.
- W2161644738 cites W2067960609 @default.
- W2161644738 cites W2070366769 @default.
- W2161644738 cites W2078146328 @default.
- W2161644738 cites W2086543640 @default.
- W2161644738 cites W2093219163 @default.
- W2161644738 cites W2095533951 @default.
- W2161644738 cites W2097195817 @default.
- W2161644738 cites W2099835663 @default.
- W2161644738 cites W2100032379 @default.
- W2161644738 cites W2100984893 @default.
- W2161644738 cites W2106195907 @default.
- W2161644738 cites W2107782429 @default.
- W2161644738 cites W2113524447 @default.
- W2161644738 cites W2115644937 @default.
- W2161644738 cites W2121603268 @default.
- W2161644738 cites W2122961062 @default.
- W2161644738 cites W2127188829 @default.
- W2161644738 cites W2132618768 @default.
- W2161644738 cites W2138972881 @default.
- W2161644738 cites W2140158011 @default.
- W2161644738 cites W2140604020 @default.
- W2161644738 cites W2142419145 @default.
- W2161644738 cites W2146376749 @default.
- W2161644738 cites W2148012276 @default.
- W2161644738 cites W2152153668 @default.
- W2161644738 cites W2153467586 @default.
- W2161644738 cites W2155611046 @default.
- W2161644738 cites W2167865220 @default.
- W2161644738 cites W4251183219 @default.
- W2161644738 doi "https://doi.org/10.1002/jcc.21649" @default.
- W2161644738 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20925096" @default.
- W2161644738 hasPublicationYear "2010" @default.
- W2161644738 type Work @default.
- W2161644738 sameAs 2161644738 @default.
- W2161644738 citedByCount "2" @default.
- W2161644738 countsByYear W21616447382013 @default.
- W2161644738 countsByYear W21616447382015 @default.
- W2161644738 crossrefType "journal-article" @default.
- W2161644738 hasAuthorship W2161644738A5005661859 @default.
- W2161644738 hasAuthorship W2161644738A5030652154 @default.
- W2161644738 hasAuthorship W2161644738A5090227920 @default.
- W2161644738 hasConcept C111368507 @default.
- W2161644738 hasConcept C127313418 @default.
- W2161644738 hasConcept C147597530 @default.
- W2161644738 hasConcept C152365726 @default.
- W2161644738 hasConcept C161790260 @default.
- W2161644738 hasConcept C178790620 @default.
- W2161644738 hasConcept C181199279 @default.
- W2161644738 hasConcept C185592680 @default.
- W2161644738 hasConcept C2777289219 @default.
- W2161644738 hasConcept C2780768313 @default.
- W2161644738 hasConcept C2781109383 @default.
- W2161644738 hasConcept C526171541 @default.
- W2161644738 hasConcept C59759590 @default.
- W2161644738 hasConcept C71240020 @default.
- W2161644738 hasConceptScore W2161644738C111368507 @default.
- W2161644738 hasConceptScore W2161644738C127313418 @default.
- W2161644738 hasConceptScore W2161644738C147597530 @default.
- W2161644738 hasConceptScore W2161644738C152365726 @default.
- W2161644738 hasConceptScore W2161644738C161790260 @default.
- W2161644738 hasConceptScore W2161644738C178790620 @default.
- W2161644738 hasConceptScore W2161644738C181199279 @default.