DMU researcher joins global project to find cure for COVID-19

A researcher from De Montfort University Leicester has joined an international group of scientists who are working round-the-clock to find a cure for COVID-19.

Scientists around the world are working together to come up with a new drug that may help combat COVID-19, by sharing their expertise through a specialist online platform.

Simon Wheeler, a post-doctoral researcher at De Montfort University Leicester (DMU), has joined the group, from academia and industry, who are giving up their time to develop unique structures for new drugs that could fight the coronavirus.

PostEra, an online ‘synthesis laboratory’, is a dedicated website designed for scientists to explore and create new chemical structures using interactive 3D drawing tools.

Simon, who previously worked as a medicinal chemist for 14 years, said that while he is unable to continue his day-to-day work in the lab at DMU, he wants to use his time and experience to help fight the coronavirus in any way he can.

“COVID-19 is a virus that nobody is immune to and there is currently no cure,” he said. “The theory is that if you can place a novel drug into one of the COVID-19 enzymes, it can stop the enzyme working and so stop the virus – so I am coming up with structures of new compounds that could be used for that drug.”

Following the outbreak of COVID-19 in late 2019, Chinese scientists worked rapidly to determine the structure of the infectious COVID-19 enzyme.

“The most important part of an enzyme is called the active site – this is the part that makes the enzyme work,” explained Simon. “Scientists have screened the active site of the COVID-19 enzyme and we now know the shapes of the fragments that stop it working – there are about a dozen of them.

“So now it is about working out which of these chemical fragments can be placed together to create a new drug that can target the active site.”

Using an interactive 3D tool, Simon can visualise the fragment shapes and structures to see which ones can be merged to fit the COVID-19 enzyme.

“The challenge is to use the structures of these chemicals to design a molecule that occupies the whole of the active site,” he said. “If a molecule occupies all of the active site then hopefully it will stop the enzyme working and so stop COVID getting passed on.”

The PostEra website has an online drawing tool for scientists like Simon to submit their designs, while machines learning algorithms run in the background to prioritise the best suggestions, enabling a quick turnaround. The compound designs are then put into production and tested by experts around the world.

“I want to offer my help wherever I can,” said Simon. “It’s crucial that we work together to try and find a cure as quickly as possible.”