Theses and Dissertations
Issuing Body
Mississippi State University
Advisor
Gwaltney, Steven R.
Committee Member
Mlsna, Debra A.
Committee Member
Emerson, Joseph P.
Date of Degree
12-13-2019
Original embargo terms
Worldwide
Document Type
Graduate Thesis - Open Access
Major
Chemistry
Degree Name
Master of Science
College
College of Arts and Sciences
Department
Department of Chemistry
Abstract
Interactions between DNA and ligands are important in the rational design of drugs and in research into DNA function. In particular, the interaction of DMZ with DNA structures named “G-quadruplexes” was considered. G-quadruplexes are structures present in telomeres and several oncogenes. The main purpose of this project was to provide a computational tool to study DNA ligand interactions using a variety of molecular modeling techniques that include molecular docking, molecular dynamics simulations (MD) and MM/PBSA (Molecular Mechanics/Poisson Boltzmann Surface Area). We investigated the binding modes and binding affinities of DMZ with c-MYC G-quadruplexes (G4s). We found that the conformation and structural design of the quadruplex can dramatically influence the binding profiles of the ligand. The binding free energies for each site were estimated by the MM/PBSA method. The binding of small molecules to DNA can result in the disruption of oncogene transcription, making it an effective anticancer strategy.
URI
https://hdl.handle.net/11668/16477
Recommended Citation
Bowleg, Jerrano, "The binding modes of diminazene aceturate with c-MYC G-quadruplexes" (2019). Theses and Dissertations. 4275.
https://scholarsjunction.msstate.edu/td/4275
Comments
DMZ||G-Quadruplexes||c-MYC