Myreen Ahsan
8th Grade, Friendswood Junior High
Friendswood, TX
Millions to Molecules: Dual Mechanism Small-Molecule Discovery via HTVS and Machine Learning-Guided Molecular Dynamics for Frontotemporal Dementia
Myreen created a machine learning program to screen molecules for their ability to bind to tau, the protein misfolded in frontotemporal dementia, and tau kinase, one of the enzymes which alters the tau protein. Myreen found a molecule, CNS-11, which bound to both her targets.
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Project Background
When Myreen’s grandfather was diagnosed with dementia, at first, Myreen felt helpless. She soon learned that there was no medication that could help. “It wasn’t until that moment that I wasn’t just scared for him, I realized that neurodegenerative disease know​s​ no generational bounds,” she says. “If it could happen to him, then it can happen to my father, my brother, or even me.” Myreen learned that frontotemporal dementia was caused by problems with a protein called tau, and she decided to find a molecule to fight back.
Tactics and Results
In frontotemporal dementia, the protein tau becomes misfolded and hyperphosphorylated by enzymes. Then the misfolded tau clumps together into tangles. She wanted to find a molecule to address both problems. Myreen used a program called AutoDock Vina to screen molecules for how well they could bind to three versions of the tau protein and one of the enzymes that adds phosphate groups to the protein, tau kinase. Then she used machine learning to identify structures within her molecules that bound best. Myreen ended up training her machine learning algorithm on 1,363 different molecules, to get a correlation of 0.911. Then, she tested how well the top four molecules in her set bound to her four targets. One stood out, a molecule called CNS-11. Finally, Myreen applied her machine learning to another 46,320 molecules to find a total of 129 molecules she hopes to test in the lab. Â
Beyond the Project
Myreen has been doing Bollywood dance since she was four. “It allows me to connect with my culture, learn discipline, and be creative when science life gets too hectic,” she says. She also competes in Brain Bee and other science competitions. Myreen likes making awareness videos on topics like teen mental health, autism and neurodegenerative disease to help other people understand complex topics. “It makes me feel like research and advocacy can have the most impact when they’re available to people,” she says. Myreen would like to become a neurologist. Â
