Could computer simulations pave the way for the fight against superbugs?

Researchers may have found new ways to kill antibiotic-resistant superbugs – using drugs designed with advanced computer simulations.

A team of computer scientists from the Scientific Computing Department (SCD) of the Science & Technology Facilities Council, STFC Hartree Center and IBM Research used computer simulations to evaluate the functioning of antibiotic agents at the molecular level.

The researchers hope that an understanding of how cells function at the molecular level will lead to new, more effective drugs and treatments.

Superbugs are becoming a growing threat to global health. By 2050, an estimated 10 million people will die each year from incurable super microbes, such as MRSA and E. coli.

The teams used large-scale computer simulations, run on the Hartree Center's Scafell Pike and IBM Power 8 supercomputers, to evaluate the effects of mechanical stresses on cells on the apparent potential of simple antibiotics.

While some antibacterial agents kill microorganisms by attacking their cell membranes, researchers have found that the amount of tension in the cell membrane can make a difference, allowing drugs to infiltrate the cell.

Martyn Winn, of the SCD, explained: "Imagine the cell as a balloon, where the" skin "of the balloon is the membrane that protects the bacteria inside. As the bacteria grow, the membrane stretches and, like a balloon, is easier to pierce. Agents such as antimicrobial peptides, natural molecules that our body produces as a first line of defense against bacteria and viruses, are then better able to launch an effective attack, tearing holes in the membrane and causing leakage of the bacteria and effective bleeding. . "

The lead author, Dr. Valeria Losbado of SCD, added, "The way in which antibiotic molecules penetrate and disrupt bacterial membranes is closely related to membrane permeation, required to deliver drugs to targets." inside the cell. Both require that the membrane barrier be overcome. Our results could therefore have a broader impact on drug delivery, for example, how molecules cross cell barriers before reaching the circulatory system. "