Presented at the American Chemical Society (ACS) Meeting, Benedictine University
John Thurmond, PhD
Tuberculosis (TB) is a disease that can infect any part of the body, but most often infects the lungs. About 9 million people are infected with TB each year, and left untreated, TB is deadly. However, even when treated, Mycobacterium Tuberculosis (MTB), the pathogenic bacteria responsible for TB, can become drug-resistant and patients will need a much more rigorous treatment. Isocitrate lyase (ICL) is an enzyme that allows tuberculosis (and other pathogens) to survive in the body. ICL is an enzyme in the glyoxylate cycle that catalyzes the cleavage of isocitrate to succinate and glyoxylate. MTB is facilitated by this enzyme, allowing MTB to sustain intracellular infection of inflammatory macrophages in the host’s immune system. ICL is a current inhibition drug target for the treatment of TB. Our project focuses on designing inhibitors of ICL for potential treatment for tuberculosis.
SeeSAR is a program that calculates ligand efficiency, bond angles, and other helpful measurements that help to optimize binding affinity. Using SeeSAR, we focused on the crystal structure of 3-nitropropionate modified isocitrate lyase from Mycobacterium tuberculosis with glyoxylate and pyruvate (PDB 6C4C).
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Computer-aided drug design for the potential treatment against Mycobacterium Tuberculosis.
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