38th Annual Student Research Conference
Computational discovery of a small molecule inhibitor of the c-Myb/KIX complex as a potential treatment for AML
Suhani B. Patel
Dr. Bill Miller III (A.T. Still University) and Dr. Hanbo Hong, Faculty Mentors
c-Myb is a transcription factor that plays a vital role in the proliferation of hematopoietic (blood-forming) cells. An overexpression of c-Myb has been linked to cancer, especially acute myeloid leukemia. Research interests in finding treatments beyond chemotherapy are being explored. Leukemia cells rely more on c-Myb in comparison to hematopoietic cells, making it a favorable drug target. The stimulation of c-Myb’s transcriptional activity is due to its bindings with the KIX domain, a coactivator CBP (CREB binding protein) and p300. This interaction can be blocked by a small molecule inhibitor, inhibiting c-Myb activity and eliminating leukemia cells without disrupting normal hematopoietic cells. Using computational chemistry tools, we can determine the competitive inhibitors of c-Myb that bind to the KIX domain. From the ZINC20 ligand database, we screened over 2 million drug like compounds using molecular docking, and then further investigated the top 200 most promising ligands using molecular dynamics simulations.
Keywords: Computational Chemistry, c-Myb, KIX, Leukemia, Molecular Docking, Transcription Factors, Ligand, Novel Drugs
Topic(s):Biochemistry and Molecular Biology
Presentation Type: Oral Presentation
Session: 108-1
Location: MG 1000
Time: 8:45