Computational Drug Analysis of APOBEC3B Enzyme: A Promising Cancer Drug Target

Zachary D. Smith
Dr. Bill R. Miller, Faculty Mentor

APOBEC3B is a non-essential intranuclear enzyme that catalyzes the conversion of Cytosine to Uracil and causes poor prognosis in cancers such as Breast, Liver, and Colon, as well as metastases. APOBEC3B is an ideal target for permanent drug inhibition. The current study intends to find a novel approach to target this enzyme structurally. This research screened 4.5 million potential drug molecules from a leads molecular database and will propose potential novel APOBEC3B inhibitors. After initial screening, the best hits are simulated using AMBER molecular dynamics software and statistical analysis of the long-term interactions of the solvated drug molecules.  Results show potential inhibitors of the APOBEC3B enzyme. In future work, these potential inhibitors will be further analyzed, and will be used to suggest novel drug compounds as pharmaceuticals.  This study shows preliminary results to future APOBEC3B drug research.

Keywords: Computational, Molecular Physics, Modeling, Drug Design, Cancer, Physical Chemistry

Topic(s):Chemistry
Biochemistry and Molecular Biology
Biology

Presentation Type: Oral Presentation

Session: TBA
Location: TBA
Time: TBA