Computational pharmacology to combat the coronavirus

The ongoing COVID-19 pandemic has hit the world population hard, spreading throughout the globe since the beginning of the year and claiming more than 450,000 victims. The entire scientific community is engaged in an unprecedented effort to curb the progression of the disease, for which no specific cure is yet available. UniversitÓ della Svizzera italiana is also contributing to this global cause through various research activities in different fields. In this context, the project "REDAC - REpositioned Drugs Against COVID-19" by Prof. Vittorio Limongelli and his research group aims at identifying, thanks to computational pharmacology, which existing drug could best defeat the virus.

Current news have told us about several scenarios and several effective attempts to use drug therapies designed for other diseases in the treatment of novel coronavirus infection. Thanks to its ability to cross-reference large amounts of data, computational pharmacology offers the possibility of making a quantum leap, obtaining much faster solid data on the potential effectiveness of a drug and thus allowing for the testing - in silico - of a greater number of substances.

The REDAC project takes advantage of the possibilities and tools of computational simulations to verify what effect certain drugs would have on SARS-CoV-2, depending on their characteristics. The objective, in fact, is to arrive in a rapid and corroborated way to identify an array of drugs already on the market capable of fighting the infection caused by the novel coronavirus. This approach is called drug repositioning , or also drug repurposing, and has the advantage of significantly speeding up the time needed to authorise the clinical use of a drug, since its side effects and safety are already known.

Instead of focusing on a single "point of attack" and the drugs that target it, Prof. Limongelli’s team is applying its innovative expertise in computational pharmacology to five molecular "targets" , which are fundamentally related to the survival and reproduction of the virus and the process of hyperinflammation that it induces in the human body. The drugs identified could be evaluated in prophylaxis in individuals considered at high risk and in those who have been exposed to the virus, or in the treatment of the different stages of the disease, from the initial to the more advanced ones characterised by a very serious clinical picture.

The ongoing research of Prof. Limongelli and his team has been awarded a PRACE grant , the most prestigious European fund for computational studies, which supports REDAC with 350,000 hours of calculation ("node hours") on the Piz Daint supercluster of the Swiss Centre for Scientific Calculation (CSCS), equivalent to 140,000 CHF. The REDAC project, which covers both computational and experimental studies, is also under evaluation at the National Research Programme 78 COVID-19 of the Swiss National Science Foundation (SNSF).

The studies in the field of computational pharmacology adds up to an academic research activity on coronavirus which sees USI engaged on various scientific fronts. Among the projects we have mentioned on these pages are, for example, research on possible antibody-based therapies and the potential of drugs currently used against prostate cancer, serological tests , comparative reading of epidemic data and epidemiological evaluation (and not only) of the impact of the pandemic on the population , investigations into the effectiveness of communication by the authorities and analysis of the emergency response by the cantonal health system. All this was complemented by a series of reflections aimed at citizens, ranging from technology to argumentation, from finance to biomedicine, from literature and art to economics and tourism, from history to statistics, from law to urban planning, from neuroscience to economics to geopolitics and philosophy.