Quantum Chemistry to Simulate Drug Trials for Cystic Fibrosis
Overview
Cystic fibrosis is an inherited disorder that affects the respiratory and digestive systems. It is caused by a mutation in a cell's messenger ribonucleic acid (mRNA) that misfolds the cystic fibrosis transmembrane conductance regulator (CFTR) protein. The misfold prevents the protein from reaching the cell surface, disrupting the cell's ability to control water and salt concentrations, and building up mucus in the lungs. CFTR modulator drugs (e.g. Tezacaftor, Ivacaftor, Trikafta) are used to treat the protein misfolds by targeting mutations in the mRNA. However, their prohibitive cost, combined with substantial spending on drug development, affects their viability in the market. Quantum chemistry provides a cost-efficient method of drug-trial simulations. This project uses a Variational Quantum Eigensolver (VQE) algorithm that evaluates the impact of the CFTR modulator drug on protein foldings and compares the treated proteins with those from an untreated cell. A parameterized variational quantum circuit consisting of one and two-qubit gates to implement a modified VQE algorithm was run successfully on the IBM Qiskit platform, as optimal parameters for minimum ground state energy levels of the Hamiltonian were collected. The outcome of this research demonstrated the viability of using quantum simulation with a VQE algorithm to simulate the drug trials for CF .
Competition history
- AJAS 2025
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Source: AAAS Annual Meeting (Confex) / American Junior Academy of Science