Algorithms and a supercomputer against Covid-19

A team from the Department of Chemistry is studying a drug to inhibit virus development

For years they have developed algorithms for drug design, using simulation techniques that have been tailored to reproduce the molecular reality in laboratory experiments. Now they are trying to bring their contribution to the battle against Coronavirus by blocking its replication mechanism.

They are a team of researchers from the Department of Chemistry “Ugo Schiff” — led by Piero Procacci, professor of physical chemistry — and since the beginning of the epidemic, they have been studying the structure of a protein that plays a key role in the replication of the virus, identifying it as the target to block with an inhibitor drug.

Their attempts are supported by an exceptional infrastructure, the Cresco6 supercomputer, made available by the National Agency for New Technologies, Energy and Economic Development (ENEA) at the Portici Center. The high-performance calculator is capable of performing up to 1.4 million billion mathematical operations per second and is able to predict the effectiveness of a hypothetical drug in just a few hours.

“This approach,” comments Procacci, flanked in his work by young researchers Marina Macchiagodena and Marco Pagliai, “allows us, in this emergency and isolation situation, to design drugs in front of a PC connected to the network, thanks to the exceptional collaboration offered by ENEA and the Cresco6 staff.”