37th Annual Student Research Conference
Computational inhibition of aromatase: an enzyme associated with endometriosis
Georgia R. Hollingsworth
Dr. Bill R. Miller, Faculty Mentor
Endometriosis is a disease affecting between 10-15% of reproductive-aged females world-wide with symptomology related to chronic inflammation. Aromatase is an enzyme that converts androgens into estrogens and is observed in excess in endometriosis, making aromatase a logical drug target for endometriosis. Isoflavanones are phytoestrogens that have been identified by previous research as effective binders of aromatase.
The computational methods used include docking and molecular dynamics (MD). Docking searches for and scores the interactions of the ligand with the protein. MD predicts the structural and energetic changes of the system over time. These drugs are ranked using free energy scores from MD simulations. Further ranking is done using the predicted properties of the drugs.
Nearly 3000 novel isoflavanones were analyzed as potential inhibitors for aromatase. Further analysis of these simulations includes structural analysis and hydrogen bonding to determine which residues within the binding pocket of aromatase contribute most to binding.
Keywords: drug design, drug discovery, endometriosis, isoflavanone, computational, chemistry, biochemistry
Topic(s):Computer Science
Chemistry
Biochemistry and Molecular Biology
Presentation Type: Oral Presentation
Session: 107-1
Location: MG 1000
Time: 9:15