Health
AI designed molecules show promise against breast cancer, study finds
Janet Ogundepo
A Nigerian-led team of scientists has identified three artificial intelligence-designed, nature-inspired molecules that could be developed into more targeted treatments for breast cancer.
The researchers said one of the molecules, Metalnikowin IIA, derived from a shield bug, showed stronger binding affinity and greater dynamic stability than Buserelin, an existing
FDA-approved anticancer peptide drug, during computational testing.
However, the scientists stressed that the findings are still at the AI prediction stage and that laboratory and animal studies are required before the molecules can be considered for treatment of patients.
The study, led by Dr Elijah Kolawole of the Helix Biogen Institute and Adeleke University, Nigeria, was published in the Future Journal of Pharmaceutical Sciences.
According to a statement by the Helix Biogen Institute on Tuesday, the researchers used advanced machine learning algorithms and AlphaFold2, a three-dimensional protein modelling tool, to screen more than 1,600 natural peptides for molecules that could target cancer cells while sparing healthy human blood cells.
The researchers said breast cancer remains one of the leading causes of death among women globally, while conventional treatments such as chemotherapy can damage healthy cells alongside cancer cells and may become less effective as tumours develop resistance to drugs.
The scientists tested the identified molecules against MMP1, an enzyme associated with cancer spread, and EGFR, a receptor involved in accelerating tumour growth.
The computational analysis identified three promising candidates from different animal sources.
The researchers found that Metalnikowin IIA, after being optimised using AI, demonstrated stronger binding affinity and greater dynamic stability than Buserelin in the computer simulations.
The study involved scientists from institutions across Nigeria, Africa, Europe and the United States.
They included Omolara Adegboye, Stephen Adeyemo and Modinat Akinboade of the Helix Biogen Institute, Nigeria; Prof Bamidele Iwalokun of the Nigerian Institute of Medical Research; Dr Olumide Ajani of the Africa Centres for Disease Control and Prevention, Ethiopia; Dr Olumuyiwa Ariyo of Afe Babalola University and the Federal Teaching Hospital, Ado Ekiti; Prof Helen Onyeaka of the University of Birmingham, United Kingdom; and a collaborating academic from Stony Brook University, United States.
The team is now seeking funding and partnerships to advance the findings from computer simulations to laboratory testing and animal studies.
“We are actively seeking global health partnerships, research grants and pharmaceutical collaborations because financial backing and laboratory support are critical to validate these molecules in living cells and animal models,” the researchers said.
They noted that such support would help bridge the gap between the computational discoveries and further research towards developing potential cancer therapies.
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