Matches in SemOpenAlex for { <https://semopenalex.org/work/W4225156967> ?p ?o ?g. }
- W4225156967 endingPage "2799" @default.
- W4225156967 startingPage "2799" @default.
- W4225156967 abstract "Biotransformation of organophosphorus flame retardants (OPFRs) mediated by cytochrome P450 enzymes (CYPs) has a potential correlation with their toxicological effects on humans. In this work, we employed five typical OPFRs including tris(1,3-dichloro-2-propyl) phosphate (TDCIPP), tris(1-chloro-2-propyl) phosphate (TCIPP), tri(2-chloroethyl) phosphate (TCEP), triethyl phosphate (TEP), and 2-ethylhexyl diphenyl phosphate (EHDPHP), and performed density functional theory (DFT) calculations to clarify the CYP-catalyzed biotransformation of five OPFRs to their diester metabolites. The DFT results show that the reaction mechanism consists of Cα-hydroxylation and O-dealkylation steps, and the biotransformation activities of five OPFRs may follow the order of TCEP ≈ TEP ≈ EHDPHP > TCIPP > TDCIPP. We further performed molecular dynamics (MD) simulations to unravel the binding interactions of five OPFRs in the CYP3A4 isoform. Binding mode analyses demonstrate that CYP3A4-mediated metabolism of TDCIPP, TCIPP, TCEP, and TEP can produce the diester metabolites, while EHDPHP metabolism may generate para-hydroxyEHDPHP as the primary metabolite. Moreover, the EHDPHP and TDCIPP have higher binding potential to CYP3A4 than TCIPP, TCEP, and TEP. This work reports the biotransformation profiles and binding features of five OPFRs in CYP, which can provide meaningful clues for the further studies of the metabolic fates of OPFRs and toxicological effects associated with the relevant metabolites." @default.
- W4225156967 created "2022-05-01" @default.
- W4225156967 creator A5004154758 @default.
- W4225156967 creator A5004782786 @default.
- W4225156967 creator A5021644254 @default.
- W4225156967 creator A5021866182 @default.
- W4225156967 creator A5035853598 @default.
- W4225156967 creator A5036036937 @default.
- W4225156967 creator A5042437233 @default.
- W4225156967 creator A5053816690 @default.
- W4225156967 creator A5060066881 @default.
- W4225156967 date "2022-04-28" @default.
- W4225156967 modified "2023-10-16" @default.
- W4225156967 title "Computational Insight into Biotransformation Profiles of Organophosphorus Flame Retardants to Their Diester Metabolites by Cytochrome P450" @default.
- W4225156967 cites W1641778678 @default.
- W4225156967 cites W1970261048 @default.
- W4225156967 cites W1972155984 @default.
- W4225156967 cites W1975580333 @default.
- W4225156967 cites W1976280302 @default.
- W4225156967 cites W1976499671 @default.
- W4225156967 cites W1985336009 @default.
- W4225156967 cites W1988091937 @default.
- W4225156967 cites W1992447383 @default.
- W4225156967 cites W2008673871 @default.
- W4225156967 cites W2011215428 @default.
- W4225156967 cites W2013878388 @default.
- W4225156967 cites W2014397762 @default.
- W4225156967 cites W2023271753 @default.
- W4225156967 cites W2025141570 @default.
- W4225156967 cites W2029722412 @default.
- W4225156967 cites W2035825693 @default.
- W4225156967 cites W2036484335 @default.
- W4225156967 cites W2040388672 @default.
- W4225156967 cites W2043549314 @default.
- W4225156967 cites W2044591029 @default.
- W4225156967 cites W2046412723 @default.
- W4225156967 cites W2047399603 @default.
- W4225156967 cites W2049557754 @default.
- W4225156967 cites W2051709402 @default.
- W4225156967 cites W2052827499 @default.
- W4225156967 cites W2056239863 @default.
- W4225156967 cites W2058627177 @default.
- W4225156967 cites W2068197014 @default.
- W4225156967 cites W2068617439 @default.
- W4225156967 cites W2069457036 @default.
- W4225156967 cites W2081609613 @default.
- W4225156967 cites W2083805572 @default.
- W4225156967 cites W2086957099 @default.
- W4225156967 cites W2100032379 @default.
- W4225156967 cites W2113524447 @default.
- W4225156967 cites W2118233996 @default.
- W4225156967 cites W2119263999 @default.
- W4225156967 cites W2130983257 @default.
- W4225156967 cites W2132629607 @default.
- W4225156967 cites W2134967712 @default.
- W4225156967 cites W2135500029 @default.
- W4225156967 cites W2136856112 @default.
- W4225156967 cites W2143981217 @default.
- W4225156967 cites W2144775933 @default.
- W4225156967 cites W2309474928 @default.
- W4225156967 cites W2324375397 @default.
- W4225156967 cites W2329850252 @default.
- W4225156967 cites W2404280981 @default.
- W4225156967 cites W2475073512 @default.
- W4225156967 cites W2498328254 @default.
- W4225156967 cites W2789903778 @default.
- W4225156967 cites W2790636597 @default.
- W4225156967 cites W2792169086 @default.
- W4225156967 cites W2901344619 @default.
- W4225156967 cites W3012176060 @default.
- W4225156967 cites W3015012615 @default.
- W4225156967 cites W3085262264 @default.
- W4225156967 cites W3087305766 @default.
- W4225156967 cites W3092664926 @default.
- W4225156967 cites W3104537585 @default.
- W4225156967 cites W3123451647 @default.
- W4225156967 cites W3133132806 @default.
- W4225156967 cites W3138472211 @default.
- W4225156967 cites W3151749304 @default.
- W4225156967 cites W3157762840 @default.
- W4225156967 cites W3172404287 @default.
- W4225156967 cites W3192807744 @default.
- W4225156967 cites W3194355188 @default.
- W4225156967 cites W4200062493 @default.
- W4225156967 cites W596968254 @default.
- W4225156967 doi "https://doi.org/10.3390/molecules27092799" @default.
- W4225156967 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35566150" @default.
- W4225156967 hasPublicationYear "2022" @default.
- W4225156967 type Work @default.
- W4225156967 citedByCount "0" @default.
- W4225156967 crossrefType "journal-article" @default.
- W4225156967 hasAuthorship W4225156967A5004154758 @default.
- W4225156967 hasAuthorship W4225156967A5004782786 @default.
- W4225156967 hasAuthorship W4225156967A5021644254 @default.
- W4225156967 hasAuthorship W4225156967A5021866182 @default.
- W4225156967 hasAuthorship W4225156967A5035853598 @default.
- W4225156967 hasAuthorship W4225156967A5036036937 @default.
- W4225156967 hasAuthorship W4225156967A5042437233 @default.