Molecular dynamics approach for behavior assessment of chitosan nanoparticles in carrying of donepezil and rivastigmine drug molecules

SV Mousavi and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 6, 045069 (2019).

DOI: 10.1088/2053-1591/aafec6

Molecular dynamics (MD) simulation was employed to scrutinize behavior of chitosan nanoparticles (CS-NPs) as a nanocarrier for donepezil and rivastigmine drug molecules. Accordingly, modeling of CS-NPs was carried out based on experimental method (i.e., spontaneous emulsifications). The comparison of the radius of gyration of polymer (R-g) and equilibrium distance (r) of donepezil molecules indicate that CS-NPs is spherically agglomerated before and after addition of ions. However, the behavior of CS-NPs as carrier of rivastigmine molecules changed after addition of ions. The use of CS-NPs length in three dimensions (xyz) and the nearest distance of center of mass (COM) of drug molecules relative to the CS-NPs (r(d)) demonstrate that entanglement of polymer chains is decreased. Furthermore, behavior of the polymer is confirmed by intra- and/or inter-molecular interactions analysis of components of systems (i.e., CS-NP, drug molecules and ions) and diffusion coefficients of drug molecules. In this regard, the slope of MSD curve versus time is sharply increased in presence of ions in rivastigmine systems due to opening of polymeric chains and release of some of drug molecules. Therefore, drug loading capacity in CS-NPs is decreased in rivastigmine systems relative to donepezil systems. This assessment showed good agreement between results of MD and others experimental work.

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