1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Synthesis, Enzymatic Assay and Molecular Docking Studies of Biuret Derivatives for Discovery of New Urease Inhibitors as Potential Agents Against Helicobacter Pylori Infection
Paper ID : 1195-ICB10
Authors:
Atefeh Mohammadian Berneti *
Abstract:
Helicobacter pylori is a gram-negative spiral bacterium that causes infections in the human stomach and is able to survive in the acidic environment of the stomach with the help of the enzyme urease . By converting urea to ammonia and carbon dioxide, this enzyme modulates the pH and facilitates survive of H. pylori in the stomach because of providing a neutral environment in acidic conditions . Therefore, the virulence of H. pylori could be controlled using substances that inhibit urease activity. Due to the structure of biurets , which consists of two ureases and is similar to the urease substrate, they can be considered as potential urease inhibitors . In this project, urease inhibitory activity of 18 biuret derivatives that have already been synthesized was investigated by molecular docking studies and the best compounds were selected to evaluate the enzymatic assay .
The crystal structure of Jack bean urease (PDB code:3la4) was obtained from Protein Data Bank (www.rcsb.org). After validation, biuret derivatives were investigated by docking studies. The selected compounds are the ones that have the lowest docking score. Finally, selected compounds were evaluated by enzymatic assay.
Keywords:
Synthesis, Molecular Docking, Biuret Derivatives, Inhibitor, Urease
Status : Paper Accepted (Poster Presentation)