A research project at the UJI advances in the computer design of drugs for the treatment of COVID-19



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## A research project at the UJI advances in the computer design of drugs for the treatment of COVID-19

18/09/2022 |
SCP

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* [![ feder-farmacs-covid-19 Grup_Investigacio_22DLL02](/com/investigacio/arxiu/noticies/2022/9/feder-farmacs-covid-19/Grup_Investigacio_22DLL02.jpg)](#)

Two research groups at the Universitat Jaume I, led by Professor Vicent Moliner of the Institute for Advanced Materials (INAM) and Professor José Ignacio Aliaga of the Department of Computer Science and Engineering, are currently working on the computer-aided design of drugs for the treatment of COVID-19, through the use of machine learning (ML) and QM/MM methods (quantum mechanics and molecular mechanics). The Computational Biochemistry group and the High-Performance Computing and Architectures group (HPC&A) are working on a two-year project whose aim is “to design antiviral compounds to tackle the virus”, according to Moliner.

The ultimate goal, Moliner continues, is to obtain an antiviral drug that can block virus replication, a process that requires several stages, each of which involves an enzyme. The project aims to "attack" one of these enzymes, and is based on computational studies focused on exploring catalysed proteolysis reactions (protein degradation), followed by the study of the inhibition process. "We first obtained valuable information on the mechanism of action of this enzyme, which takes place in four steps", Moliner explains. The resulting predictions were the basis for the subsequent study of inhibition. "We first explored a known inhibitor, N3, which shows promising inhibitory activity. Based on this work and on information about other inhibitors studied in our lab, we designed and computationally tested new inhibitors to block the enzyme", says the professor.

The specific enzyme that is the subject of the work "does not exist in humans, and that is the advantage we have, because human processes are not so different from those between bacteria, viruses and humans". Moliner argues that "if we focus on attacking another different enzyme, we could also be attacking enzymes in the human body, with the consequent possible side effects".

In February 2020, when the pandemic broke out, the project team was already studying similar processes: based on the publication of a scientific paper that year, "we tried to design molecules that blocked the enzyme, and in the following processes we have proposed new molecules," argues Vicent Moliner. To carry out this project, specific equipment has been incorporated thanks to an IDIFEDER project, awarded by the Department of Innovation, Universities, Science and Digital Society of the Generalitat Valenciana.

Through computer simulation, which also uses artificial intelligence (AI) through algorithms based on neural networks, "we have already proposed four molecules, and when we have a result that we believe may be effective, we pass it on to collaborators from other departments so that they can synthesise it in the laboratory, and then it is sent to other collaborators to carry out the biological tests", check its effectiveness and ensure that there are no side effects in humans.

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