by Sbarro Health Research Organization (SHRO)

Part of TNM partnering with Newswise

Artificial Intelligence Designs Anti-Cancer Molecules to Target CDK9

A significant discovery in oncological research emerges from the joint work of researchers at the Sbarro Institute in Philadelphia, the National Cancer Institute – Pascale Foundation, and the University of Pisa. This collaborative study shows how artificial intelligence (AI) can be an extremely effective tool for designing new molecules with potential antitumor activity. Specifically, the researchers used sophisticated AI algorithms to design and identify new molecules that can inhibit the enzymatic activity of the CDK9 protein.

The paper, titled “Machine Learning-Based Virtual Screening for the Identification of Novel CDK-9 Inhibitors,” is published in the journal Biomolecules.

The Promise of Targeting CDK9

The CDK9 protein (Cyclin-Dependent Kinase 9) is a vital enzyme involved in fundamental cellular processes. These include the regulation of gene transcription and cell proliferation. Prof. Antonio Giordano, M.D., Ph.D., Founder and Director of the Sbarro Health Research Organization (SHRO), discovered and characterized CDK9 several years ago. Since then, CDK9 has progressively emerged as a highly promising therapeutic target in the fight against cancer. This is because its hyperactivation often links to uncontrolled tumor cell growth and their ability to survive conventional treatments.

Harnessing AI for Drug Discovery

Within this study, the researchers harnessed the power of machine learning, a specific branch of artificial intelligence. It allows computers to learn from data and identify complex patterns. Using this innovative approach, the team conducted a large-scale virtual screening. The goal was to select new molecules that could potentially block the enzymatic activity of CDK9. As a result of this advanced computational analysis, they identified 14 candidate molecules and subsequently subjected them to experimental testing.

The researchers evaluated the selected molecules in cellular models of cervical carcinoma and breast cancer, two tumor types with major clinical relevance. Ultimately, the results showed that two of these compounds were able to exert significant cytotoxic activity. They also reduced the viability of tumor cells, therefore demonstrating promising therapeutic potential.

A Fundamental Shift in Research

“This scientific work has confirmed for us how the use of artificial intelligence in research can be fundamental for the identification of new molecules to be used in the fight against cancer,” says Prof. Tiziano Tuccinardi of the University of Pisa. “AI, in fact, makes it possible to drastically reduce the time and costs of the initial drug discovery phase. At the same time, it increases the likelihood of identifying truly effective compounds.”

“We have launched a new Drug Discovery project focused on the identification of new molecules, both of natural and synthetic origin, designed through artificial intelligence,” adds Dr. Luigi Alfano, a researcher at the National Cancer Institute of the Pascale Foundation. “This pathway is already producing very encouraging results and lays solid foundations for the development of new potential anticancer drugs.”

The Irreplaceable Human Element

“Artificial intelligence is proving to be one of the fundamental tools for basic and applied research, thanks to its enormous analytical and predictive capabilities,” says Prof. Antonio Giordano, Director of the Sbarro Institute. “However, experimental validation by humans remains a crucial and irreplaceable phase of the entire scientific process.”

Overall, this study demonstrates how integrating human expertise and advanced technologies can open new and promising perspectives in the fight against cancer. Moreover, it can accelerate the development of increasingly targeted and effective therapies.

About Sbarro Health Research Organization (SHRO)

The Sbarro Health Research Organization conducts groundbreaking research in cancer, diabetes, and cardiovascular disease. Based in Philadelphia, Pennsylvania, on the campus of Temple University, SHRO’s programs train young scientists from around the globe. In turn, this training accelerates the pace of health research and innovation.

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