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Electronic structure and model for the receptor of monooxygenase inducers for a number of polychlorinated polycyclic compounds 1. Calculation for the substrates in the CNDO/2 approximation

  • Physical Chemistry
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Bulletin of the Academy of Sciences of the USSR, Division of chemical science Aims and scope

Conclusions

  1. 1.

    The π-donor properties of xenobiotic molecules of the dioxin type, as a measure for which we have selected the HOMO energies calculated by the CNDO/2 method, are not the deciding factors for the appearance of biological activity.

  2. 2.

    The most active inducers of isoforms of cytochrome P-450 are characterized by the absence of sterically accessible reaction centers in the native molecule and in the product of one-electron oxidation.

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Authors and Affiliations

  1. A. N. Nesmeyanov Institute of Heteroorganic Compounds, Academy of Sciences of the USSR, Moscow

    A. V. Fokin, N. P. Vorob'eva, Yu. A. Borisov & A. F. Kolomiets

Authors
  1. A. V. Fokin
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  2. N. P. Vorob'eva
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  3. Yu. A. Borisov
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  4. A. F. Kolomiets
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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 7, pp. 1586–1591, July 1989.

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Fokin, A.V., Vorob'eva, N.P., Borisov, Y.A. et al. Electronic structure and model for the receptor of monooxygenase inducers for a number of polychlorinated polycyclic compounds 1. Calculation for the substrates in the CNDO/2 approximation. Russ Chem Bull 38, 1451–1455 (1989). https://doi.org/10.1007/BF00978437

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  • DOI: https://doi.org/10.1007/BF00978437

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