2009
DOI: 10.1166/jctn.2009.1157
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A Theoretical Study for Oxidative Metabolism of Salicylates

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Cited by 9 publications
(7 citation statements)
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“…Further, the stability of the compounds can be observed by spin densities distribution. [23][24][25][26][27][28][29][30] The calculated spin density to initial electron abstraction (see Fig. 5) shows more contribution from the oxygen of carbonyl moiety for the 4 derivative (0.29), followed of 1 and 2 derivatives (0.27 and 0.26), and 3 derivative (0.16).…”
Section: Resultsmentioning
confidence: 99%
“…Further, the stability of the compounds can be observed by spin densities distribution. [23][24][25][26][27][28][29][30] The calculated spin density to initial electron abstraction (see Fig. 5) shows more contribution from the oxygen of carbonyl moiety for the 4 derivative (0.29), followed of 1 and 2 derivatives (0.27 and 0.26), and 3 derivative (0.16).…”
Section: Resultsmentioning
confidence: 99%
“…In previous theoretical studies of salicylate biotransformation, metabolism shows that spin density and ionization potential clarify the formation of the salicylate hydroxylated derivatives (Freire et al, 2009). The hydroxyl phenolic group showed more influence in the chemistry reactivity, ionization potential; and spin distribution in relation was carbonyl acid group.…”
Section: Introductionmentioning
confidence: 82%
“…We have accumulated much evidence for the involvement of a free-radical intermediate in the toxicity using theoretical methods (Silva et al, 2009;Alves et al, 2006;Diniz et al, 2004;Freire et al, 2009;Gomes et al, 2009;Borges et al, 2011;Queiroz et al, 2010). Furthermore, the MEPs superimposed onto total electron density are presented in Fig.…”
Section: •-mentioning
confidence: 99%