Researchers from the Faculty of Chemistry and the Institute of Theoretical and Computational Chemistry (IQTC) of the University of Barcelona (northeast of Spain) discovered five molecules of natural compounds that inhibit the main protease (Mpro) of the SARS-CoV-2 virusthe protein that helps the coronavirus replicate.
The work, published by the magazine Journal of Chemical Information and Modeling and which was directed by Professor Jaime Rubio Martínez, opens new perspectives to design therapeutic strategies in the fight against COVID-19.
The new scientific breakthrough was achieved using virtual screening (in silico), a computational analysis technique to select candidate molecules for future drugs in a chemical library.
So they found natural product molecules that are capable of inhibiting Mprothe main protease of the SARS-CoV-2 virus, a nonstructural protein that plays an essential role in the replication and transcription of this virus and that it is considered a potential therapeutic target, that if it could be inhibited it could prevent the progression of the virus.
Currently, the treatment of COVID-19 consists of treating its symptoms using anti-inflammatory agents (for example, dexamethasone or cytokine inhibitors) combined with antibiotics to treat secondary infections.
The antiviral drug ritonavir has also been approved, but is still there is a need for new drugs and so scientists launched various strategies to identify bioactive compounds that can be used as therapeutic agents (including available drugs and natural products).
In this context, virtual screening is a reliable, fast and efficient procedure to discover bioactive compounds from large chemical libraries against a specific molecular target or target.
In this research, the team from the University of Barcelona carried out a virtual screening of the Selleck database of natural products —a chemical library with nearly 2,000 compounds— to see if there was any that inhibited the protease Mpro of the SARS-CoV-2 virusthrough simulations and virtual molecular assembly.
It is a bioinformatic method that allows predicting and calculating with computational techniques the most favorable position of interaction between a ligand and its target protein.
In this way they selected eleven compounds and tested in vitro their ability to inhibit the Mpro protease, and have finally identified five SARS-CoV-2 antiviral candidates, Mpro protease inhibitors, from the natural products database. (I)
Source: Eluniverso
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