Molecular dynamics simulation for drug delivery in azobenzene-containing membranes

ABSTRACT

Azobenzene is one of the most commonly used photoresponsive molecules due to its light induced trans/cis transition, and it is widely used in many fields such as drug delivery. In this paper, we use molecular dynamics (MD) simulation to study the transport property of an azobenzene-containing membrane, DPPC/GlyAZOCns, which has been used for doxorubicin hydrochloride (DOX) delivery. We examine the sizes of channels that were opened by the cis- and trans-azobenzene, and the difference between them may be related to the release rate observed in the experiment. The channel diameter is dominated by an opening and blocking mechanism, which is caused by the rigidity of the molecules. The competition between the two mechanisms results in a favourable GlyAZOCn content and a favourable GlyAZOCn chain length for drug release, which is consistent with experiments. The radial distribution function (RDF) shows that there is a strong binding interaction between the GlyAZOCn molecules, which results in a microscopic phase separation between the DPPC and GlyAZOCns in conditions of high GlyAZOCn content.

KEYWORDS:

• Azobenzene
• molecular dynamics simulation
• membrane
• drug delivery
• photoresponsive material

Acknowledgments

This work is sponsored by the National Natural Science Foundation of China (No. 21776070, 21476072, 91534202, and 91834301) and the Shanghai Rising Star Program (19QA1402400).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by National Natural Science Foundation of China [grant number 21476072, 21776070,91534202, 91834301]; Shanghai Rising Star Program [grant number 19QA1402400].