Abstract
In this project, computational chemistry was used to dock variations of (p-Cymene)Ru(curcuminato)chloro (Ru-cur) in DNA strands to find the best affinity for potential anti-cancer drugs. The Ru-cur complex has been chosen as the metal anticancer complex because it is not very toxic, selective for cancer cells, and has ligand exchange kinetics similar to those of platinum. First the geometry of the Ru-cur complex was optimized via a quantum mechanical method. The GAMESS program was used for this portion. Once the geometry of the complex was optimized, docking programs were explored to find the best docking poses and binding energies for the complex in DNA strands. Promising positions of the complex was refined using molecular dynamics programs such as Charmm. The methods used to dock and evaluate variations of (p-Cymene)Ru(curcuminato)chloro in a DNA strand required the use of the Minnesota Supercomputing Institute (MSI) high-performance computing (HPC) resources. These resources were necessary for the optimization of the Ru-cur complex at a higher level of theory as well as the docking procedure itself, which required many configurations of this complicated system to be generated and evaluated. Preliminary data has currently been collected to find the best affinity for the Ru-cur complex in DNA strands, but final data has not been collected. Experimentation of the topic is still ongoing and further data will be released in the future.
College
College of Science & Engineering
Department
Chemistry
Campus
Winona
First Advisor/Mentor
Hannah Leverentz-Culp
Location
Ballroom - Kryzsko Commons
Start Date
4-18-2024 2:00 PM
End Date
4-18-2024 3:00 PM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
2b=2pm-3pm
Poster Number
40
Included in
Ruthenium Metal Complex Interaction with DNA of Tumor Cells
Ballroom - Kryzsko Commons
In this project, computational chemistry was used to dock variations of (p-Cymene)Ru(curcuminato)chloro (Ru-cur) in DNA strands to find the best affinity for potential anti-cancer drugs. The Ru-cur complex has been chosen as the metal anticancer complex because it is not very toxic, selective for cancer cells, and has ligand exchange kinetics similar to those of platinum. First the geometry of the Ru-cur complex was optimized via a quantum mechanical method. The GAMESS program was used for this portion. Once the geometry of the complex was optimized, docking programs were explored to find the best docking poses and binding energies for the complex in DNA strands. Promising positions of the complex was refined using molecular dynamics programs such as Charmm. The methods used to dock and evaluate variations of (p-Cymene)Ru(curcuminato)chloro in a DNA strand required the use of the Minnesota Supercomputing Institute (MSI) high-performance computing (HPC) resources. These resources were necessary for the optimization of the Ru-cur complex at a higher level of theory as well as the docking procedure itself, which required many configurations of this complicated system to be generated and evaluated. Preliminary data has currently been collected to find the best affinity for the Ru-cur complex in DNA strands, but final data has not been collected. Experimentation of the topic is still ongoing and further data will be released in the future.
