Application of the Molecular Pseudopotential Method for Modeling the Toxicity of Chemical compounds

Author:

Mukhomorov Vladimir1

Affiliation:

1. Physical Department State Polytechnic University St. Petersburg RUSSIA

Abstract

Statistical modeling of the relationship between the toxicity of a number of substituted benzo-2,1,3-thia- and selenadiazoles depending on the number of various substituents and their position in the benzene ring was performed. It has been statistically reliably established that the toxicity of the analyzed series of chemical compounds is closely related to the value of the molecular pseudopotential. It has been shown that the relationship between the toxicity of drugs correlates linearly with the molecular electronic factor, which characterizes the magnitude of the pseudopotential of the molecule.

Publisher

World Scientific and Engineering Academy and Society (WSEAS)

Subject

General Agricultural and Biological Sciences,General Biochemistry, Genetics and Molecular Biology,General Medicine,General Neuroscience

Reference16 articles.

1. Belenkaya I.A., Dyachina Zh.S., Mukhomorov V.K., Sirik S.A., Structure-Activity. Relation of electronic parameters of substituted benzo2,1,3-thia- and selenediazoles to their antifungal activity and toxicity, ChemicoPharmaceutical Journal, No. 12, 1991, pp. 49- 53.

2. Abarenkov I.V., Bratsev V.F., Tulub A.I., Beginnings of quantum chemistry, Moscow, Higher school, 1989.

3. Brandt N.B., Chudinov S.M., Energy spectra of electrons and phonons in metals, Moscow State University, Mоscow, 1980.

4. Veljkovič V., Lalovič D., Simple General – Model Pseudopotential, Phys. Rev. Lett. A, Vol.29, No2, 1972, pp.105-107.

5. Husinaga S., Method of molecular orbitals, MIR, Moscow, 1983 (in Russian).

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