Computational Investigation and Drug Design of a Bis-Intercalator Breast Cancer Drug

Allison B. Esselman
Dr. Bill R. Miller, Faculty Mentor

Breast cancer is the most common cancer among women in the US, despite recent advancements.  Estrogen receptor-positive breast cancer can be treated with estrogen inhibiting drugs, but these only work in 50-80% of tumors as they often become drug-resistant.  An alternative drug target is the DNA strand that codes for the tumor-causing protein, preventing the tumor from proliferating. XR5944, a drug previously studied in a wet-lab, binds to the TFF1-ERE DNA sequence.  The drug has two weak binding regions on the DNA strand that do not remain bound to the DNA consistently, and there are two strong binding regions that remain bound to the DNA after a significant amount of time. The goal of this project is to computationally design a new drug that binds to DNA better than XR5944.  Modifications have been made to increase binding free energy to improve the original drug and modifications made from the drug.

 

Keywords: Breast Cancer, DNA, Chemistry, Drug Design, Molecular Dynamics

Topic(s):Chemistry
Biochemistry and Molecular Biology

Presentation Type: Oral Presentation

Session: TBA
Location: TBA
Time: TBA