Innovative simulations and analysis accelerate search for COVID-19 treatment

McGill University researchers are using cutting-edge computer simulations and analytical techniques to identify and validate promising compounds in the search for a treatment for COVID-19.

Nicolas Moitessier, a professor in the Department of Chemistry, is using computer simulation software that he has developed over the past 15 years to predict the properties of molecules that have yet to be made.

Moitessier’s technique saves hundreds of hours of lab time by allowing researchers to focus their efforts on synthesizing only those substances that show the most promise. The goal is to identify molecules that will block two enzymes – PL‑protease and 3CL‑protease – that the novel coronavirus depends on to replicate itself.

Moitessier’s colleague, Anthony Mittermaier, an expert in protein dynamics and an associate professor in the Department of Chemistry, is using an analytical technique developed at McGill to test how effectively the experimental molecules inhibit the two enzymes that are crucial to the virus’s life cycle. The technique, based on isothermal titration calorimetry (ITC), will provide useful information for fine-tuning potential drug candidates.

“ITC can rapidly give highly detailed information on how our compounds bind to the target enzymes. This information is useful for improving something that weakly inhibits the viral enzyme into something that strongly blocks the enzyme,” Mittermaier explains.

The researchers have received generous assistance from scientific instrumentation firm, Malvern Panalytical, which has provided the use of the MicroCal PEAQ-ITC Automated system free of charge. The device is equipped with robotics that allow it to run around the clock, increasing the rate at which the researchers can test compounds by five to 10 times.

This research is partially supported by the Canadian 2019 Novel Coronavirus (COVID-19) Rapid Research Funding Opportunity.