Computational Drug Discovery Targeting a Rare Cystic Fibrosis-linked CFTR Mutant

Overview

Cystic fibrosis is a disease that causes difficulty breathing and digestive problems because a certain protein in the body is mutated and therefore does not work properly. Using computational software, I searched for potential drugs to treat a rare form of cystic fibrosis that currently has no approved treatments. I used an advanced AI model called AlphaFold3 to predict the 3D shape of the faulty protein and tested its interactions with 300 chemical compounds from a database. The docking software, Autodock Vina, assessed binding strength and ranked several candidates that interact with the mutated protein. Interestingly, one potential drug attached to a part of the protein that current drugs do not target, while others attached to the same domains as existing drugs. If confirmed with lab tests, these molecules could lead to the first ever treatment for people with this rare mutation.

Awards (2)

• Silver Medal
• Selected for CWSF 2026

Competition history

• CWSF 2026 Disease & Illness

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