Researchers at the UJI are leading an international study to design molecules capable of blocking the activity of the COVID-19 virus 



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## Researchers at the UJI are leading an international study to design molecules capable of blocking the activity of the COVID-19 virus

23/12/2020 |
SCP

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* [![ moleculas-anti-covid Lab_Moleculas_COVID_20DLL17](/com/investigacio/arxiu/noticies/2020/12/moleculas-anti-covid/Lab_Moleculas_COVID_20DLL17.jpg)](#)

Researchers at the Universitat Jaume I (UJI) are leading an international study in which they have designed molecules capable of blocking the activity of SARS-CoV-2 Mpro (inhibitors), with the final objective of designing drugs for the treatment of COVID-19, by combining quantum mechanics and classical mechanics methods.

The research has been carried out by Kemel Arafet, Natalia Serrano-Aparicio, Katarzyna Świderek and Vicent Moliner of the Department of Physical and Analytical Chemistry of the UJI; Florenci V. González from the Department of Inorganic and Organic Chemistry of the UJI; Alessio Lodola from the Department of Food and Drug Science of the University of Parma (Italy); and Adrian J. Mulholland from the Centre for Computational Chemistry of the University of Bristol (United Kingdom). The article has been published in the scientific journal *Chemical Science*.

The researchers' work has focused on exploring the inhibition of SARS-CoV-2 Mpro, which is one of the essential enzymes for the replication of the virus responsible for the COVID-19 pandemic.

**Full article:**

*Mechanism of inhibition of SARS-CoV-2 Mproby N3peptidyl Michael acceptor explained by QM/MMsimulations and design of new derivatives withtunable chemical reactivity*

(Kemel Arafet, Natalia Serrano-Aparicio, Alessio Lodola, Adrian J. Mulholland, Florenci V. González, Katarzyna Świderek and Vicent Moliner)  
Chemical Science 2020  
DOI: 10.26434/chemrxiv.12941819.v1  
URL: <https://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC06195F>

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