Presenter(s)
Mikayla Ertz
Abstract
Ruthenium complexes are being studied as potential alternatives to platinum-based cancer drugs because they are often less toxic and more selective for cancer cells. This project uses computational modeling to investigate how a ruthenium complex interacts with DNA, which is an important target for anticancer activity. All simulations were performed using the MSI Agate supercomputing system through Termius. The complex was first tested in the major groove of DNA with and without a leaving group, followed by the same set of simulations in the minor groove. Binding energies were analyzed to compare interaction strength and determine how groove position and ligand structure affect binding. The results showed that the ruthenium complex primarily interacts with the DNA backbone, specifically the oxygen atoms on the phosphate groups, rather than directly with nucleotide bases. In the major groove, binding energies ranged from -4.99 kcal/mol (with leaving group) to -7.46 kcal/mol (without leaving group). In the minor groove, energies ranged from -5.72 kcal/mol (with leaving group) to -7.80 kcal/mol (without leaving group), with the most favorable binding observed in the minor groove without the leaving group. Overall, removing the leaving group consistently led to stronger binding, suggesting it may interfere with optimal interaction. These results show that both groove position and ligand structure impact how ruthenium complexes bind to DNA. Future work will focus on comparing these results to cisplatin and using more flexible DNA models to see If interactions can shift from the phosphate backbone to direct binding with nucleotide bases.
College
College of Science & Engineering
Department
Chemistry
Campus
Winona
First Advisor/Mentor
Hannah Leverentz-Culp
Location
Kryzsko Great River Ballroom, Winona, Minnesota; United States
Start Date
4-23-2026 10:00 AM
End Date
4-23-2026 11:00 AM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
1b=10am-11am
Poster Number
22
Computational Investigation of Ruthenium Complex Interactions with DNA for Anticancer Applications
Kryzsko Great River Ballroom, Winona, Minnesota; United States
Ruthenium complexes are being studied as potential alternatives to platinum-based cancer drugs because they are often less toxic and more selective for cancer cells. This project uses computational modeling to investigate how a ruthenium complex interacts with DNA, which is an important target for anticancer activity. All simulations were performed using the MSI Agate supercomputing system through Termius. The complex was first tested in the major groove of DNA with and without a leaving group, followed by the same set of simulations in the minor groove. Binding energies were analyzed to compare interaction strength and determine how groove position and ligand structure affect binding. The results showed that the ruthenium complex primarily interacts with the DNA backbone, specifically the oxygen atoms on the phosphate groups, rather than directly with nucleotide bases. In the major groove, binding energies ranged from -4.99 kcal/mol (with leaving group) to -7.46 kcal/mol (without leaving group). In the minor groove, energies ranged from -5.72 kcal/mol (with leaving group) to -7.80 kcal/mol (without leaving group), with the most favorable binding observed in the minor groove without the leaving group. Overall, removing the leaving group consistently led to stronger binding, suggesting it may interfere with optimal interaction. These results show that both groove position and ligand structure impact how ruthenium complexes bind to DNA. Future work will focus on comparing these results to cisplatin and using more flexible DNA models to see If interactions can shift from the phosphate backbone to direct binding with nucleotide bases.
