Some iron(III) complexes, including [Fe
2(μ-O)(nta)
2(H
2O)
2]
2– and [Fe
2(μ-O)(ida)
2(H
2O)
4], are considered to be significant carcinogens to cause renal injuries from the result of previous animal experiments. On the other hand, similar iron(III) complex [Fe
2(μ-O)(pac)
2(H
2O)
2] is not considered to be a carcinogen. In order to clarify the differences in carcinogenicity, conformational analyses have been conducted for four dinuclear iron(III) complexes, [Fe
2(μ-O)(nta)
2(H
2O)
2]
2–, [Fe
2(μ-O)(edda)
2(H
2O)
2], [Fe
2(μ-O)(ida)
2(H
2O)
4], and [Fe
2(μ-O)(pac)
2(H
2O)
2], where nitrilotriacetate [(nta)
3–], ethylenediamine-
N,
N'-diacetate [(edda)
2–], iminodiacetate [(ida)
2–], and
N-(2-pyridylmethyl)iminodiacetate [(pac)
2–] are the chelating ligands (chelators). Based on the DFT computation, two-point interaction with hydrogen peroxide or α-helix was found to be possible for carcinogenic iron(III) complexes, [Fe
2(μ-O)(nta)
2(H
2O)
2]
2– and [Fe
2(μ-O)(ida)
2(H
2O)
4], whereas the interaction was not found to be possible for non-carcinogenic iron(III) complex, [Fe
2(μ-O)(pac)
2(H
2O)
2].
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