CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
MATHEMATICAL MODELING, PROVIDING SEARCH FOR ANTIDOTES AGAINST AFLATOXINS
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Read | Medovikova Julia E., Alykov Nariman M. MATHEMATICAL MODELING, PROVIDING SEARCH FOR ANTIDOTES AGAINST AFLATOXINS // Caspian journal : management and high technologies. — 2011. — №3. — pp. 47-53. |
Medovikova Julia E. - Postgraduate student, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, medokass25@mail.ru.
Alykov Nariman M. - D.Sc. in Chemistry, Full Professor, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, alfia2007@mail.ru.
Antidotes are the substances which reduce or nullify the harmful effect of poisons, toxins on living organisms, or individual structural components of living organisms. The work is devoted to the theoretical study by the methods of quantum chemistry of processes of interaction of two substances with the structural elements of living organisms. Using mathematical modeling, numerical methods and program complexes the basic structural and thermodynamic properties are studied that allow to use as an antidote to the effects of aflatoxin B1 the ornithine. A numerical criterion for Z is introduced which gives an estimation of the reaction of active centers of component of living cells in the interaction with molecules of the toxin and antidote and characterizes the ability of the molecule – an antidote to block these reaction centers. Criterion for Z should to take into account a several factors: • to comply with the criteria of the adsorption complexes (AC); • to take into account the enthalpies of formation of the AC; • to consider the number of such values. Criterion for Z is equivalent to the value of the enthalpy of formation of adsorbtion complexes, has the same dimension (kJ / mol), but covers the generalized system of three substances: “toxicant – a structural component of cell – an antidote”. The algorithm, which reflects the order of calculations of the interaction of toxicant and an antidote to the structural component of cells, proposed a formula to calculate it.
Key words: aflatoxin,ornitin,mathematical modeling,antidote,numerical criterion,adsorbtion complex,semiempirical method PM3,toxicant,structural components of cells,energy of formation,active center.