Journal
MOLECULAR PHYSICS
Volume 108, Issue 5, Pages 657-665Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268971003657094
Keywords
molecular simulation; ionic liquids; DPD simulation; polymeric vehicle; active agent
Funding
- PAPIIT [IN104410]
- catedra de investigacion PACIVE [VIASC-102]
Ask authors/readers for more resources
This work explores the diffusivity of the drug albendazole contained in a polymeric vehicle, Styrene-Divinylbenzene (ST-DVD), when it is subject to different environments. The environments consist of water and three different ionic liquids. First, the solubility parameters of these ionic liquids, [BMIM][PF6], [HMIM][Br] and [BMIM][BF4], and albendazole were evaluated by means of molecular dynamics employing COMPASS force-field and a NPT ensemble at 298 K. Then a mesoscopic simulation using Dissipative Particle Dynamics (DPD) was used. In the presence of ionic liquids the albendazole exhibits a diffusivity in [BMIM][PF6] around ten times that shown in [BMIM][BF4] or [HMIM][Br]. This is connected with the corresponding solvent power. The results obtained from these molecular and mesoscopic simulations are consistent with reported experimental results and are useful to predict and evaluate the solvent power of ionic liquids applied to drugs of pharmaceutical use.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available