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Predicting novel lipid packing for drug encapsulation

(Credit: Dreamstime)

15 June 2020

AstraZeneca is working with researchers based at the STFC Hartree® Centre on molecular simulation techniques that have the potential to reduce the time and costs associated with developing advanced medicines for the targeted delivery of novel mRNA-based drugs. 


left-hand quote markInitial studies in this collaboration with the Hartree Centre have demonstrated the power and value of the art high performance computing in guiding the design of advanced medicines.right-hand quote mark

Jonathan Booth 

A key challenge in healthcare is the design of formulations for the delivery of macromolecular drugs within the body that have the required therapeutic effect without unwanted side effects. Modified messenger RNA (mRNA) requires delivery into cells to induce production of specific proteins. This is a drug encapsulation challenge in ensuring a sufficient quantity of mRNA is released from the carrier. To address this, research is underway to create tailor-made lipids for mRNA encapsulation and delivery into cells. To help with this, AstraZeneca wanted to identify techniques for rapid and intelligent screening to guide design of potential lipid candidates as this process currently relies on a ‘trial and error’ approach.


left-hand quote mark This collaboration has also shed light on the mechanism of action of the latest generation of medicines for the treatment of serious diseases such as cancer and heart disease. right-hand quote mark

Jonathan Booth

Working with researchers at AstraZeneca, the team developed advanced simulation techniques capable of showing the organisation of lipids at a molecular level and predicting whether specific types of lipids will assemble to form desired structures for successful delivery cells. These techniques allow fundamental investigations in to how changes within cellular compartments - such as acidity within endosomes - can influence the efficiency of mRNA delivery.


Completed as part of the Innovation Return on Research (IROR) programme, a collaboration between STFC and IBM Research - our advanced modelling and simulation capabilities have enabled researchers to screen novel synthetic lipid candidates which are traditionally expensive to prepare and test in the lab and complements AstraZeneca’s core expertise in drug development. Working collaboratively, we can significantly reduce the time and cost of bringing novel drug designs to market. With the challenge of developing complex mRNA-based medicines for treating serious diseases such as cancer and heart disease, computational approaches like this, that establish new scientific understanding and reduce the need for experimental work, are more important than ever.

At a glance

  • Advanced simulation techniques enable researchers to understand how lipids organise at a molecular level, predicting suitability as drug carriers
  • Ability to screen candidate lipid carriers prior to expensive, time-consuming laboratory testing
  • Computational models offer opportunity to create new "designer" lipids, predicting their behaviour before committing resources
  • Modelling approach results in improved design, understanding and accelerated discovery of candidates

Predicting novel lipid packing for drug encapsulation

Last updated: 15 June 2020


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