Simulation of the process of vinpocetine release from its alloy with β-cyclodextrin

The purpose of this study was the determination of the optimal ratio of vinpocetine and β-cyclodextrin in the drug formulation (1:2 or 1:5) according to the results of simulation of molecular dynamics of the reactant release into an aqueous medium. Molecular dynamics simulation for the release of vinpocetine from ß-cyclodextrin was performed for 100 nanoseconds with the use of Gromacs 2019 computer program in the force field Gromos 54a7. The equilibrium under release of vinpocetine from the studied carrier is ensued more rapidly for the ratio of vinpocetine to the carrier equal to 1:5, as compared to the ratio of 1:2. The efficiency of vinpocetine release for pH 2,0 is higher as compared with its release in the neutral medium.