Skip to main content

Molecular dynamics simulations of siRNA bolaamphiphile nanoparticle complexes suggest their potential as a therapeutic siRNA delivery vehicle

Monday, October 24, 2011 — Poster Session I

Noon – 2:00 p.m.

Natcher Conference Center




  • T Kim
  • A Kirill
  • E Heldman
  • R Blumenthal
  • B Shapiro


n spite of the strong potential as a therapeutic, naked siRNA delivery in vivo has some problems that need to be overcome. siRNAs need to remain intact in the blood stream and they have to overcome the strong negative charges on the phosphate groups. These biological barriers can be surmounted by covering or encapsulating the siRNA with bolaamphiphiles. Bolaamphiphiles have two positively charged hydrophilic head groups connected by a hydrophobic chain and they have a relatively low toxicity level when compared to lipids and can persist in the blood for long period of time. Our explicit solvent molecular dynamics (MD) simulation results show that bolaamphiphiles rapidly cover RNA duplexes due to the strong interaction between the cationic head groups in bolaamphiphiles and the negative charges on the phosphate groups of the RNA backbone. It is also observed that the bolaamphiphile head groups populate both the minor and major grooves and that once bolaamphiphiles associate with the RNA, the base G forms stable hydrogen bonds with the head groups of the bolaamphiphiles. Therefore, our research suggests that siRNA nanoparticle-bolaamphiphile complexes behave in such a way to be a strong candidate for the development of therapeutic siRNA nanoparticle delivery vehicles.

back to top