A molecular dynamics simulation of the release of desloratadine from alloys containing polyvinylpyrrolidone
Abstract
Computer modeling is currently a promising technique used in pharmaceutical technologies to develop drug compositions. Molecular dynamics has provided space and time resolutions unavailable during experiments and thus has greatly extended the capabilities of chemistry and some other areas. Molecular dynamics stimulations are very important for the development of solid drug dispersions. The purpose of this study is to simulate the molecular dynamics of the release of desloratadine from alloys containing polyvinylpyrrolidone-10000 into the dissolution medium.
The release of desloratadine from alloys containing polyvinylpyrrolidone-10000 was simulated by the method of molecular dynamics (Gromacs 2023 program, Amber 99 force field). The study involved calculating van der Waals energies of interaction between desloratadine and PVP and desloratadine and water and the proportion of desloratadine molecules that lost their bonds with PVP. The desloratadine molecule was considered released into water provided that it did not bind either to the polymer or water.
It was found that the degree of desloratadine release from PVP into the aqueous medium was the highest at a ratio of 1:1 (24.56±2.08%), and the lowest at ratios of 1:2 and 1:5 (8.27±1.79 and 8.65±0.98%, respectively). At a ratio of 1:1, the average energy of interaction between desloratadine with PVP per one molecule of desloratadine was the highest (–36.13±0.62 kJ/mol) when the energy of interaction between desloratadine and water was low (–52.03±0.82 kJ/mol), which indicates that desloratadine involvement in the solvation and desorption processes was the highest at this ratio. The average energy of interaction between desloratadine and the polymer was the lowest at a ratio of 1:5 (–52.03±0.82 kJ/mol) when the energy of interaction between desloratadine and water was –44.45±1.60 kJ/mol. This fact indicates a low intensity of the esorption
and solvation processes at this ratio
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