CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
QUANTUM-CHEMICAL MODELLING OF PROCESSES OF INFLUENCE OF EPHEDRINE ON STRUCTURAL COMPONENTS OF THE CELLULAR MEMBRANE
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Read | Sirotin Andrey N., Zharkikh Lesya I., Alykov Nariman M. QUANTUM-CHEMICAL MODELLING OF PROCESSES OF INFLUENCE OF EPHEDRINE ON STRUCTURAL COMPONENTS OF THE CELLULAR MEMBRANE // Caspian journal : management and high technologies. — 2011. — №4. — pp. 58-65. |
Sirotin Andrey N. - Student, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, asirotin@mail.ru
Zharkikh Lesya I. - Ph. D., Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, lesy_g@mail.ru.
Alykov Nariman M. - D.Sc. in Chemistry, Full Professor, Astrakhan State University, 20a Tatishchev str., Astrakhan, 414056, Russia, lesy_g@mail.ru.
The article dwells upon the problem of the investigation of the influence of ephedrine on components of a cellular membrane. For this purpose the cellular membrane was divided into separate components – proteins, fats, carbohydrates, in order to research the steadiest adsorptive complexes (AC) of ephedrine with these components. Quantum-chemical calculations were made with program complex GAMESS by semiempirical method PM3. Adsorptive complexes of the influence of ephedrine on the components of a cellular membrane are constructed, so the steadiest were chosen. There were calculated the basic charging, energy and geometrical characteristics in adsorptive complexes. Some basic variants, having the greatest depth of a minimum of energy of adsorption are chosen from all possible variants, because the less energy is spent on the formation of a bond of sorbate with sorbent, the more the formation of АC is durable. The schemes of interaction of considered groups of AC are presented in this article. The active centers of influence of ephedrine on components of a cellular membrane are found. It is establshed that ephedrine co-operates most actively and forms the steadiest АC with triglyceride, that allows to speak about selective influence of ephedrine on components of the cellular membrane and to predict its efficiency as the means for reduction of the weight of body.
Key words: mathematical modelling,molecular interaction,quantum- chemical calculations,molecular modelling,interaction models,interaction scheme,ephedrine,membrane components,the active centers of influence