• BSC
  • BSC
  • BSC

New treatments for opioid addicts: a drug discovery challenge

The Project

Drug addiction is considered the 21th century plague and according to the World Health Organization (WHO), the number of victims is increasing every year. The detoxification process is painfully hard and difficult to achieve. By designing new therapeutics, we could provide alternative treatments for the challenging problem of detoxification. Learn how the pharmaceuticals ​​and ​​drugs​​ work​​ and ​​contribute​​ to ​​the ​​creation ​​of​​ a ​​drug-free​​world.

Society seems to be aware of the problems that are inherent of drug consumption, but the number of fatalities related to them is increasing every year. The regions with the deepest economic cut-offs in addiction treatments coincide with the largest number of victims. Therefore, cheaper and less aggressive solutions could make the treatments more accessible to ​​drug​​ addicts ​​and ​​potentially ​​save ​​their ​​lives.

The most common way to treat the addiction to drugs is the administration of drug analogs reducing its concentration in time. The problem is that patients can also develop strong dependencies on the analogs, complicating all the treatment. Therefore, in this project, we aim to study, at the molecular level, the interaction of opioids with the human body, and to design ​​a ​​new​​ analog, ​​less​​ addictive, ​​to ​​facilitate ​​the ​​treatment.

Designing a new drug is not simple: it requires a lot of resources, money, time and the success ratio is very low. State of the art softwares and supercomputing facilities open a new world on drug design making the task easier at the very initial stages. In this project, we intend​​ you​​to ​​work​​ as ​​a ​​real​​ researcher. The main goal here is to design your own drug variant in order to help the detoxification process ​​of ​​opioid ​​addicts.

First of all, you will learn how the opioid drugs interact with the body and the prejudicial effects that they produce.  Then, you will be introduced to the computer-aided drug discovery world and its benefits to the society. Therefore, we will work together with proteins and ligands and specifically with our working problem, the designing of analogs to treat drug addictions. You will also use a database, the Protein Data Bank, to visualize and manipulate the 3D structure of a protein. Moreover, several bioinformatic tools will be provided ​​to​​ gather​​information ​​about​​ the ​​system.

Therefore, you will acquire familiarity with regularly used softwares and the concept behind them. First, you will learn how to prepare a protein in such a way that the simulation will reproduce the specified metabolic conditions, like the physiological pH. Then, a Mont Carlo-based technique (PELE) will be used to simulate the interaction between several reactants and the protein in order to differentiate between a good binder and a non-binder. Moreover, you will learn to analyze the data obtained from your simulations and draw conclusions.

Finally, you will apply those techniques for a real case. You will simulate the interaction between the most common treatments and the opioid receptor. Then, you will propose your own drug variants to improve the detoxification process, considering the data obtained in the previous simulations.  At the end, you will check your hypothesis comparing the simulations between​​ the ​​common ​​treatment​​ and ​​your​​ own​​ drug​​ variant.

Besides the experience of being a computational researcher, you will have the opportunity of visiting MareNostrum, which consists in a guided tour through the infrastructures of one of​​the ​​largest​​ supercomputers ​​in ​​the ​​world.

Join this project and be part of a real drug discovery investigation!

Matching profiles

Chemistry, biology, biochemistry, computer science, bioinformatics

Required materials

Laptop. The minimum hardware requirements are:

  • x86_64 compatible processor
  • 4 GB memory per core
  • 10 GB disk space for software installation
Coordinator of the project
Víctor Guallar

Víctor Guallar

Víctor Guallar studied as an undergraduate at the Autonomous University of Barcelona (Spain), major in Chemistry, followed by a joined PhD in physical chemistry at UC Berkeley and Autonomous University of Barcelona, with Professors Josep M. Lluch, Miquel Moreno and William H. Miller (November 1999 thesis defense). Then he moved to New York for a postdoc (2000-2003) at Columbia University with Prof. Richard Friesner. After that, he got a tenured position as an assistant Professor at Washington University in St. Louis (2003-2006). In 2006 he was appointed Professor at the Catalan Institution for Research and Advanced Studies (ICREA) in the Life Science Department at the Barcelona Supercomputing Center (BSC).

Gerard Santiago

Gerard Santiago

Gerard Santiago obtained his Biochemistry degree by University of Barcelona (UB) in 2013, and a Bioengineering Master by Institut Químic de Sarrià (IQS) in 2015. He is currently a PhD candidate in Barcelona Supercomputing Center (BSC-CNS). His scientific career revolves around different levels of Green Biotechnology, such as: new enzyme discovery for industrial applications in extreme environments, production of high-value compounds on eukaryotic strains grow it in waste materials and enzyme design (focused on oxidoreductases) for eco-friendly industry.

Ferran Sancho

Ferran Sancho

Ferran Sancho obtained his Chemistry degree in 2013 followed by a Master’s degree in Theoretical Chemistry and Computational Modelling in 2015 at the University of Barcelona (UB). He is currently carrying on a PhD project at Barcelona Supercomputing Center (BSC-CNS) in the Life Science department. His open investigation lines are oxidoreductases catalysis, mainly flavoproteins and laccases, and the designing of new variants for industrial eco friendly applications.

Pep Amengual

Pep Amengual

Pep Amengual obtained his Biochemistry degree by University of Balearic Islands (UIB) in 2016, and a Bioinformatics Master by Autonomous University of Barcelona (UAB) in 2017. He is currently starting his PhD project at the University of Barcelona (UB) at the Barcelona Supercomputing Center (BSC-CNS), in the Life Science department. His project is focused on the design of new antibody variants to improve the binding efficiency with HIV-1, and the study of the catalytic mechanism of hydrolases with biomedical interest. 

The center
BSC

Barcelona Supercomputing Center (BSC) is the leading supercomputing center in Spain. It houses MareNostrum, one of the most powerful supercomputers in Europe.