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Alessandro Contini

Alessandro Contini graduated in 1999 with a degree in Chemistry and Pharmaceutical Technologies  from the University of Milan. In 2002 he spent a period as a visiting scientist in the laboratory of  Prof. Leonardo Scapozza, ETH, Zurich, where he learned the basis of molecular modelling. In 2003  he obtained a Ph.D. in Medicinal Chemistry at the University of Milan, where he continued his studies  in organic chemistry and molecular modelling as a post-doc fellow. In 2006 he was appointed  assistant professor of organic chemistry and in 2018 he became associate professor. Since 2006 he  holds courses in organic chemistry and molecular modelling at the bachelor, master, and PhD level. 

He started and currently leads a computational chemistry lab that it has hosted undergraduate graduated and PhD students, as well as post-doc fellows. Prof. Contini is expert in different fields of computational chemistry, including design of bioactive peptides, conformational analysis of natural  and non-natural peptides, virtual screening of bioactive molecules, binding energy calculations,  quantum chemical calculations and molecular dynamic simulations. 

Prof. Contini co-authored more than 80 articles in peer reviewed international journals and several  other scientific contributions.

Virtual screening for drug repurposing: SARS-CoV-2 as a case study 

The COVID-19 pandemic has forced governments around the world to organize drastic measures to address the crisis. The scientific community moved quickly and a lot of data on the nature of the  virus, including structural information on potential targets, were readly made available. Thanks to the investments made on network infrastructures in recent years, molecular modeling and drug design groups all over the world were able to provide their contributions to the containment of the pandemic. During the lock-down, when wet-labs were not (or were hardly) accessible, several preprint articles reporting in silico screenings against SARS-CoV-2 were published. One of the most followed attempt was the "repurposing" of approved drugs. While the discovery or the design of a new drug might take years to complete, drugs already approved for other diseases may be tested and made available for the new target rapidly. Indeed, the repurposed drug has already passed  preclinical and early clinical tests and phase III only needs to be repeated for the new indication. In this framework, we also willed to give a contribution by performing a virtual screening on SARS CoV-2 targets. The main strength of the approach was that a “classical” docking step was followed by molecular dynamics and Nwat-MMGBSA rescoring [1]. Here, I will discuss the strategy, trying to discuss some strengths and weaknesses that can be evidenced now, when experimental data  have become available.  

References 

[1] Maffucci, I.; Hu, X.; Fumagalli, V.; Contini, A. An Efficient Implementation of the Nwat MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings