2021 Student Research Conference:
34th Annual Student Research Conference

Optimization of Bisintercalator Drug Modifications as a Treatment for Breast Cancer Utilizing Common Structural Drug Design Techniques and Molecular Dynamics


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

Breast cancer is the most common cancer among women in the US, and 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 protein utilizing intercalators that bind to DNA between neighboring base pairs.  A previously reported bisintercalator (XR5944) that binds to a breast cancer-specific DNA at two different points, has two weak binding regions on the DNA strand.  The goal of this project is to computationally improve the binding of XR5944 to the DNA sequence by observing trends of nucleic acid movements around the binding site and the contribution of the nucleic acids to the free energy of binding.  Data from this study has shown improvements to the binding free energy of modified XR5944 through lengthening the central carbon chain of the drug.

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

Topic(s):Chemistry
Biochemistry and Molecular Biology

Presentation Type: Asynchronous Virtual Oral Presentation

Session: 3-17
Location: https://flipgrid.com/f86d186b
Time: 0:00

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