Advancing Hyperthermia: Molecular Dynamics Investigation of Drug Permeation through Lipid Bilayers

NAISS 2023/5-571


NAISS Medium Compute

Principal Investigator:

Alexandra Teleki


Uppsala universitet

Start Date:


End Date:


Primary Classification:

30101: Pharmaceutical Sciences



Thermal therapy, coupled with chemotherapy, represents a promising avenue in cancer treatment, enhancing drug exposure to cancerous cells through local tissue heating. Molecular dynamics simulations offer a powerful tool to delve into the nanoscale processes, providing valuable insights for optimizing cancer treatment techniques. Building upon our initial investigation, this project aims to explore the interactions between uracil (a non-toxic analogue for 5-fluorouracil) and folinic acid with lipid bilayers of healthy and cancerous colon and erythrocyte cell membranes. We have successfully collaborated with lipidomics experts to confirm a realistic and validated lipid membrane composition, crucial for accurately mimicking cancerous and healthy cells in our simulations. With the confirmed lipid membrane composition, we are ready to resume simulations, focusing on both Permeapad membrane models and realistic cell membranes. Experimental validation will be conducted for permeability at temperatures ranging from 27-47 °C. The study aligns with a larger project investigating the thermal effects of magnetic nanoparticles in proximity to healthy and cancer cells, particularly in the colon. The project's outcomes will contribute to a quantitative understanding of the thermal effects on drug permeation through membranes, aiding in optimizing cancer treatment strategies and developing controlled drug delivery systems. Additionally, the findings will inform ongoing research into the impact of oscillating magnetic fields and heat generated by magnetic nanoparticles on cells. We are applying for a quota to continue and complete this research. The confirmation of the lipid membrane composition ensures the efficient utilization of resources for the successful progression of the project.