Study of antiviral compounds against SARS-CoV-2
Prof Jaime Rubio collaborates in the project entitled “Identification of inhibitors of the Mpro protease of the virus COVID-19 by repositioning of drugs”, led by prof. Juan Jesus Perez Gonzalez from the Universitat Politècnica de Catalunya. The project has been granted by the Ministerio de Ciencia e Innovación and the Instituto de Salud Carlos III, in the COVID-19 extraordinary call (April 2020).
The goal of the present study is to identify antiviral compounds against SARS-CoV-2 through the inhibition of the virus Mpro protease as target. Although this process could be carried out to design new molecules, given the time required for the approval of a new drug in the market, our objective is to identify molecules with inhibitory capacity of the Mpro enzyme that are already on sale as drugs for treatments of other diseases. Likewise, an equivalent study will be carried out with the aim of identifying natural products with an inhibitory profile of this enzyme.
In order to carry out this objective, multiple conventional (cMD) and accelerated (GaMD) molecular dynamics will be performed to obtain by clustering different representatives of the conformational space of the Mpro protein in solution. Using the three-dimensional structures obtained a Docking process will be carried out using the Autodock and Glide programs. For the best compounds, molecular dynamics and MMGB/PBSA calculations will be performed to obtain the free binding energy.
The expected result is a list compounds rank-ordered by their computed inhibitory capacity for their in vitro test.