Artificial Intelligence identifies novel antibiotics effective against drug-resistant bacteria

Artificial intelligence has contributed to the discovery of new classes of antibiotics that can treat infections caused by drug-resistant bacteria. This could help fight antibiotic resistance, which claimed more than 1.2 million lives in 2019, and that number is expected to increase in the coming decades.

A new antibiotic compound has proven to be a promising treatment for both methicillin resistance and tolerance in tests in mice. Staphylococcus aureus (MRSA) and vancomycin resistance Enterococcus – Bacteria that have developed resistance to drugs commonly used to treat MRSA infections.

“our [AI] The model not only tells us which compounds have selective antibiotic activity, but also why in terms of their chemical structure. ” Felix Wong at the Broad Institute of MIT and Harvard University in Massachusetts.

Wong and colleagues aimed to show that AI-driven drug discovery can go beyond identifying specific targets to which drug molecules can bind to predicting the biological effects of entire classes of drug-like compounds.

First, we tested the effects of over 39,000 compounds. Staphylococcus aureus Three types of human cells: liver, skeletal muscle, and lung. The result was training data for the AI ​​model to learn the chemical atoms and bond patterns of each compound. This has enabled AI to predict both the antibacterial activity and potential toxicity of such compounds to human cells.

The trained AI model then analyzed 12 million compounds through computer simulations and found 3,646 compounds with ideal drug-like properties. Additional calculations identified chemical substructures that could explain the properties of each compound.

By comparing such substructures of different compounds, researchers identified a new class of potential antibiotics and ultimately two non-antibiotics that can kill both MRSA and vancomycin-resistant bacteria. discovered a toxic compound Enterococcus.

Finally, researchers used mouse experiments to demonstrate the effectiveness of these compounds in treating skin and thigh infections caused by MRSA.

Only a few new classes of antibiotics, such as oxazolidinones and lipopeptides, have been discovered to be effective against both MRSA and vancomycin-resistant bacteria. Enterococcus – and says resistance to such compounds is increasing. james collins at the Broad Institute, where he co-authored the study.

“Our research has identified one of the few new classes of antibiotics in 60 years that complements other antibiotics,” he says.

Researchers are working to design entirely new antibiotics and discover other new drug classes, such as compounds that selectively kill aging and damaged cells involved in conditions such as osteoarthritis and cancer. are starting to use this AI-driven approach.