Data Driven Futures
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Scientists use tech to tackle hospital superbugs

Written by Peter Walker

Hospital superbugs such as MRSA or E.coli could soon be under attack from a new generation of drugs designed with the help of advanced computing technologies from STFC and IBM Research.

Superbugs are becoming steadily more resistant to antibiotics, causing an ‘antibiotics crisis’ and a serious threat to public health. The World Health Organisation estimates that by 2050, 392,000 deaths could be caused by antibiotic resistance in the EU, and worldwide, 10 million people will die from untreatable superbugs.

Speaking at the World Economic Forum earlier this year, the secretary of state for health Matt Hancock called antimicrobial resistance “as big a danger to humanity as climate change or warfare”.

Now computational scientists from STFC’s Scientific Computing Department (SCD), STFC Hartree Centre and IBM Research are working together to understand how antibiotic agents operate at the molecular level, enabling the first steps in the efficient design of next-generation drugs and treatments.

Using largescale computer simulations run on the Scafell Pike and IBM Power 8 supercomputers at the Hartree Centre, the team has shown that mechanical stresses on cells can affect the apparent potency of simple antibiotics.

Some antibacterial agents kill microorganisms by attacking their cell membranes, leading to leakage and death of the cell, but the amount of tension in the cell membrane can make a difference.

Martyn Winn, SCD’s computational biology group leader, explained: “Imagine the cell as a balloon, where the balloon ‘skin’ is the membrane protecting the bacterium inside – as the bacterium grows the membrane stretches and, like a balloon, it’s easier to poke holes into it.

“Agents such as antimicrobial peptides, naturally occurring molecules that our bodies produce as a first line of defence against bacteria and viruses, are then more able to launch a successful attack, tearing holes in the membrane and causing the bacterium to leak and effectively bleed to death.”

This penetration of the membrane also allows for drugs to infiltrate the cell. Lead author Valeria Losasso, also from SCD, said: “How antibiotic molecules penetrate and disrupt bacterial membranes is closely related to the permeation of membranes, required to deliver drugs to targets inside the cell.

“Our results may therefore have a wider impact on drug delivery, for example how molecules cross cellular barriers before they reach the circulatory system.”