Mesoscale Simulation of Drug Molecules Distribution in the Matrix of Konjac Glucomannan (KGM) at Varying Drug Concentrations

摘要

Dissipative particle dynamics (DPD) is used in this work to simulate the distribution of carmustine (BCNU) molecules in konjac glucomannan (KGM) as potential drug carrier. It is shown from DPD simulation that the aggregated morphology of KGM differs at varying BCNU concentration levels. At 1 mol % of BCNU the phase aggregates as spherical particles, and at 5 mol% of BCNU, some BCNU molecules were partially uncovered by KGM molecules due to high drug concentration. However, even at higher concentration, most of the BCNU molecules are distributed in the inner area of the matrix, indicating that KGM interacts with BCNU well and it is a promising drug carrier for BCNU in water. DPD simulations may provide a powerful tool for designing drug delivery systems.