Structure optimization of hydrophobic chain for nimodipine-loaded micelle via molecular simulation

Nimodipine often dissolve out of the injecta for its poor water-solubility, which makes trouble in clinical application. Currently, polymeric micelle is popular drug delivery system for the poorly water soluble drugs, which can be solubilized within the hydrophobic inner core of a micelle. It is believed that compatibility between the micellar hydrophobic chain and the drug would have influence on solubilization. In this study, molecular simulation using Materials Studio simulation software was carried out to investigate the compatibility between several micellar hydrophobic chains and nimodipine, and structure optimization was completed to obtain suitable hydrophobic chain for nimodipine. It was shown that among the hydrophobic chains involved in this paper, poly(benzyl glutamate) has best compatibility with nimodipine, which was optimized hydrophobic chain for nimodipine-loaded micelle.