Design of New Antibacterial Agents for the Treatment of Tuberculosis
These researchers have numerous target-based drug discovery projects aimed at developing new antibacterial agents using rational design with a focus on Mycobacterium tuberculosis, the causative agent of tuberculosis (TB), which is the leading cause of infectious disease mortality. The researchers synthesize small molecule inhibitors identified from high-throughput screening or rationally developed bisubstrate and transition state inhibitors for enzymes involved in siderophore biosynthesis (salicylate synthase and aryl acid adenylating enzymes), lipid biosynthesis (several enzymes), cofactor biosynthesis (biotin and NAD) biosynthesis, as well as enzymes involved in posttranslational modification (biotin protein ligases, phosphopantetheinyl transferases). In most cases they have a crystal or co-crystal structure of the protein or protein-ligand complexes and use simple molecular docking (ie. MacroModel software). In a few cases, they must build a homology model using the Modeller software package.
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