Computational pharmacology to combat the coronavirus

The ongoing COVID-19 pandemic struck down the world population hard, echoing across the globe since the beginning of the year and claiming more than 450,000 of deaths. The entire scientific community is engaged in an unparalleled effort to curtailing the progression of the disease, for which no specific treatment is yet available. Università della Svizzera italiana is also contributing to the 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 focuses on 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 significantly shortening the time needed to enter clinical trials.

Instead of focusing on on just one molecular target, Prof. Limongelli's team is applying its cutting-edge expertise in computational pharmacology on five key molecular "targets", which are crucial for SARS-CoV-2 replication and survival, and virus induced hyper-inflammation in the host cell. The drugs identified in the study could be evaluated for prophylaxis in individuals at high risk of exposure or for post-exposure therapy to limit or treat the early stage and the later clinically more severe phases of the disease.

The ongoing research of Prof. Limongelli and his team has been awarded a PRACE grant, the most prestigious European fund for computational studies, which is supporting REDAC with 350k hours of calculation ("node hours") on the Piz Daint supercluster of the Swiss Centre for Scientific Calculation (CSCS), equivalent to 140k CHF. The REDAC project, which covers both computational and experimental studies, is also under evaluation for 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.