Could computer simulations lead the way in fighting superbugs?
Researchers may have found new ways to kill antibiotic resistant superbugs - by using drugs designed with the help of advanced computer simulations.
A team of computational scientists from the Science & Technology Facilities Council’s Scientific Computing Department (SCD), STFC Hartree Centre and IBM Research have used computer simulations to assess how antibiotic agents operate at a molecular level.
The researchers hope that by understanding how cells operate on a molecular level, new and more effective drugs and treatments can be developed.
Superbugs are becoming a steadily increasing threat to global health. By 2050, it’s estimated that 10 million will die from untreatable superbugs such as MRSA and E.coli every year.
The teams used ultra-largescale computer simulations, which were run on the Scafell Pike and IBM Power 8 supercomputers at the Hartree Centre, to assess how mechanical stresses on cells can affect the apparent potency of simple antibiotics.
While some antibacterial agents kill microorganisms by attacking their cell membranes, the researchers found that the amount of tension in the cell membrane can make a difference, allowing for drugs to infiltrate the cell.
SCD’s Dr Martyn Winn 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.”
Lead author Dr Valeria Losasso from SCD added: “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. Both require the membrane barrier to be overcome. Our results may therefore have a wider impact on drug delivery, for example how molecules cross cellular barriers before they reach the circulatory system.”