New treatments for opioid addicts: a drug discovery challenge
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-freeworld.
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 youto 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 gatherinformation 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 ofthe largest supercomputers in the world.
Join this project and be part of a real drug discovery investigation!
Chemistry, biology, biochemistry, computer science, bioinformatics
Laptop. The minimum hardware requirements are:
- x86_64 compatible processor
- 4 GB memory per core
- 10 GB disk space for software installation