Molecular and mesoscopic study of ionic liquids and their use as solvents of active agents released by polymeric vehicles

Abstract

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.

Keywords:

• molecular simulation
• ionic liquids
• DPD simulation
• polymeric vehicle
• active agent

Acknowledgements

The authors thank the Universidad Nacional Autónoma de México for technical support of this work, PAPIIT project (No. IN104410) and cátedra de investigación PACIVE No: VIASC-102.