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MODELING AND ANALYSIS OF MOLECULAR DYNAMICS OF SILICON-SOLVENT-VINPOCETIN SYSTEMS AND SILICON-SOLVENT-VINPOCETIN DIOXIDE

Abstract

The process of desorption of vinpocetine on the surface of crystalline silicon and silicon oxide in various media has been studied by molecular dynamics modeling. The desorption of vinpocetine in water has been established both from the surface of silicon and from the surface of silicon oxide. The character of the desorption of vinpocetine from silicon and silicon oxide at pH 6.8 and pH 7 differs insignificantly (within the error of the simulation results). The desorption of vinpocetine in acidic medium (pH 2) from silicon and silicon oxide occurs more efficiently and at a higher rate, compared to pH 6.8 and pH 7.

About the Authors

Yu. A. Polkovnikova
Voronezh State University
Russian Federation


A. S. Lenshin
Voronezh State University
Russian Federation


A. A. Glushko
Pyatigorsk Medical Pharmaceutical Institute of Volgograd Medical State University of the Ministry of Health Care of Russia
Russian Federation


O. M. Khishova
Vitebsk State Medical University
Russian Federation


References

1. Ю.А. Полковникова, А.С. Леньшин, П.В. Середин. Наночастицы с нейротропными лекарственными средствами на основе пористого кремния // Неорган. материалы. 2017. № 53(5). С. 479-485.

2. Н.Б. Демина, С.А. Скатков, А.И. Тенцова. Нанотехнологические аспекты современной лекарственной формы // Фармация. 2012. № 4. С. 47-50.

3. Н.Б. Демина, С.А. Скатков, А.И. Тенцова. Перспективные стратегии развития технологии наноносителей // Фармация. 2012. № 7. С. 53-55.

4. Ю.А. Полковникова, А.А. Глушко, И.Ю. Михайловская, Ё.С. Кариева. Моделирование процесса высвобождения винпоцетина из микрокапсул с гидрофобной оболочкой // Фармация и фармакология. 2017. № 5(4). С. 344-367.

5. Т.А. Гендугов, Л.И. Щербакова, А.А. Глушко и др. Изучение взаимодействия производных 4-оксопиримидина с активным центром циклооксигеназы-2 методом молекулярной динамики // Современные проблемы науки и образования. 2015. № 2-2. URL: https://science-education.ru/ru/article/view?id=22796 (дата обращения 06.09.2017).

6. J. Brian Teppen. HyperСhem, release 2: molecular modeling for the personal computer // J. Chem. Inf. Comput. Sci. 1992. V. 32. P. 757-759.

7. B.W Clare., C.T. Supuran. Semi-empirical atomic charges and dipole moments in hypervalent sulfonamide molecules: descriptors in qsar studies // J. Mol. Struct. (Theochem). 1998. V. 428. P. 109-121.

8. S. K. Ramakrishnan, E. Estephan, M. Martin et al. Molecular Mechanism of Selective Binding of Peptides to Silicon Surface // J. Chem. Inf. Model. 2014. V. 54. P. 2117-2126.

9. F.S. Emami, V. Puddu, R.J. Berry, V. Varshney, S.V. Patwardhan, C.C. Perry. Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution Chem // Mater. 2014. V. 26. P. 2647-2658.

10. В. И. Минкин, Б. Я. Симкин, Р. М. Миняев. Строение молекул. - Ростов-на-Дону: Феникс, 1997. 560 с.

11. H. J. C. Berendsen, J. P. M. Postma, W. F. Van Gunsteren, A. Dinola, and J. R. Haak. Molecular dynamics with coupling to an external bath // J. Chem. Ph ys. 1984. V. 81. P. 3684-3690.

12. S. Golob, M. Perry, M. Lusi, M.R. Chierotti, I. Grabnar, L.D. Lassiani, D. Voinovich, M.J. Zaworotko. Improving Biopharmaceutical Properties of Vinpocetine Through Cocrystallization // J. Pharm. Sci. 2016. V. 105. №. 12. Р. 3626-3633.

13. A.G. Hills. pН and the henderson-hasselbalch equation // Am. J. Med. 1973. V. 55. P. 131-133.


Review

For citations:


Polkovnikova Yu.A., Lenshin A.S., Glushko A.A., Khishova O.M. MODELING AND ANALYSIS OF MOLECULAR DYNAMICS OF SILICON-SOLVENT-VINPOCETIN SYSTEMS AND SILICON-SOLVENT-VINPOCETIN DIOXIDE. Drug development & registration. 2017;(4):44-49. (In Russ.)

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ISSN 2305-2066 (Print)
ISSN 2658-5049 (Online)