AI is assisting in the creation and optimization of drugs to treat opioid addiction

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AI is assisting in the creation and optimization of drugs to treat opioid addiction

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AI is assisting in the creation and optimization of drugs to treat opioid addiction.Researchers are seeking the assistance of artificial intelligence to create and optimize potential new drugs to help opioid addicts.

An estimated 3 million Americans suffer from opioid use disorder, and more than 80,000 Americans die from drug overdoses each year.

Opioids, such as heroin, fentanyl, oxycodone, and morphine, activate opioid receptors. Activation of the mu-opioid receptors leads to pain relief and euphoria, but also to physical dependence and loss of respiratory function, the latter being the cause of death in the case of drug overdose.

Preclinical studies suggest that blocking the kappa-opioid receptor may offer a promising pharmacological approach to treating opioid dependence.

By discovering drugs that inhibit the kappa opioid receptor, Leslie Salas Estrada of the lab of Marta Filizola at the Icahn School of Medicine at Mount Sinai hopes to alleviate opioid addiction.

Postdoctoral researcher Salas Estrada will present her work Monday, Feb. 20, at the 67th Annual Meeting of the Biophysical Society in San Diego, California.

Kappa-opioid receptors are known to mediate reward in the brain. Salas-Estrada explained: “If you become addicted and try to quit, at some point you will have withdrawal symptoms, and these symptoms are very difficult to overcome. After a large exposure to opioids, the brain rewires, so it needs More drugs. Blocking the activity of kappa opioid receptors has been shown in animal models to reduce the need for this medication during withdrawal.”

However, discovering drugs that block the activity of proteins such as kappa opioid receptors can be a lengthy and expensive process.

Using computational tools can make it more efficient, but screening billions of chemical compounds can take months. Instead, Salas Estrada is using artificial intelligence (AI) to optimize the process.

“The strength of artificial intelligence is that it can take in large amounts of information and learn to recognize patterns from it. Therefore, we believe that machine learning can help us design new drugs from scratch using information that can be obtained from large chemical databases,” she said. In this way, we can potentially reduce the time and costs associated with drug discovery. “

Using information about the kappa opioid receptor and known drugs, they trained a computer model to generate compounds that might block the receptor with a reinforcement learning algorithm that rewards properties that are favorable for drug therapy.

So far, the team has identified several promising compounds, which they are working with collaborators to synthesize and eventually test for their ability to block kappa opioid receptors in cells, before testing them in animal models safety and efficacy. Ultimately, “we hope we can help people who are struggling with addiction”.

AI is assisting in the creation and optimization of drugs to treat opioid addiction

(source:internet, reference only)

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