Quantum-chemical free energy calculation of vinpocetine molecule release from sodium alginate

Abstract

Microencapsulation is a method of obtaining traditional materials in a unique form that is able to protect substances from the effects of environmental factors that cause their decomposition. This method is used in medicine and pharmacy, where drugs and enzymes are encapsulated in biodegradable microcapsules. The aim of the study was a possibility of the use of sodium alginate for microencapsulation of vinpocetine on the basis of comparative analysis of thermodynamic characteristics concerned with the efficiency of vinpocetine release from sodium alginate into water and ethanol. The following methods of investigations were applied: The molecular modeling of the process of vinpocetine release from the microcapsules into various media was carried out for: water with pH value 2.0, 7.0, and ethyl alcohol 95%. The molecular dynamics method in the Bioevrik program was implemented to the modeling “polymer-vinpocetine” systems in the aqueous and ethanol environments. Results of the study: It was found that vinpocetine release is mostly energy-efficient into aqueous medium with рН=2, as compared with aqueous medium at рН= 7 and 95% ethyl alcohol.

Keywords

• Microcapsules
• vinpocetine
• sodium alginate
• molecular dynamics
• quantum chemistry

References

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