Scientists at the Broad Institute of Technology and Harvard University in the United States have discovered a new class of antibiotics by screening millions of compounds with the help of artificial intelligence (AI). These antibiotics kill two different types of resistant bacteria, offering new hope for tackling the global challenge of antibiotic resistance. Related**Published in the new issue of the journal Nature.
Scientists tested the effects of more than 39,000 compounds on Staphylococcus aureus and 3 types of human cells from the liver, skeletal muscle, and lungs. This test data is used to train the AI model to optimize the antimicrobial activity of the compound and its potential toxicity to human cells. The trained AI model performed computer simulations and analysis of 12 million compounds, and finally found 3,646 compounds with ideal drug-like properties. More importantly, they also identified chemical substructures that explain the properties of each compound.
By delving into the chemical substructures of these compounds, scientists have succeeded in identifying a new potential class of antibiotics and discovered two non-toxic compounds. Experimental results in mice showed that both newly discovered antibiotics had significant effects on methicillin-resistant Staphylococcus aureus and vancomycin-resistant enterococci.
Data show that antibiotic resistance caused more than 1.2 million deaths in 2019. This number is expected to rise in the coming decades. Only a few new classes of antibiotics, such as oxazolidinones and lipopeptides, are effective against methicillin-resistant Staphylococcus aureus and vancomycin-resistant enterococci.
This research result demonstrates the great potential of AI in the field of drug discovery. Through the guidance of AI, scientists can not only understand the biological effects of compounds, but also deeply understand the chemical mechanisms behind them. This approach is expected to accelerate the development of new antibiotics and may also provide new ideas and approaches for drug development in other fields.