Event Title

Computer Aided Drug Design for Mycobacterium Tuberculosis

Advisor(s)

Dr. John Thurmond, Illinois Mathematics and Science Academy

Location

Room B133

Start Date

26-4-2019 10:05 AM

End Date

26-4-2019 10:20 AM

Abstract

Mycobacterium Tuberculosis (MTB) is the pathogenic bacteria responsible for Tuberculosis (TB). In recent years, the bacteria has become drug-resistant, which is a severe problem because of the deadliness of TB in developing countries. One of the enzymes that is responsible for spreading TB in the body is Isocitrate Lyase (ICL). In this study, our goal was to edit the ligands of ICL to optimize the binding affinity of MTB drugs. Using SeeSAR and SwissADME (Computer Aided Drug Design programs), we were able to design and evaluate hundreds of possible ligands to replace the original molecule. We identified 6 new ligands that we believe, based on criteria such as binding affinity and druglikeness, could improve ICL by replacing the current ligand. In a continuation of this study, we will synthesize and test these edited molecules in the lab, with hopes to create a better defense against MTB.

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Apr 26th, 10:05 AM Apr 26th, 10:20 AM

Computer Aided Drug Design for Mycobacterium Tuberculosis

Room B133

Mycobacterium Tuberculosis (MTB) is the pathogenic bacteria responsible for Tuberculosis (TB). In recent years, the bacteria has become drug-resistant, which is a severe problem because of the deadliness of TB in developing countries. One of the enzymes that is responsible for spreading TB in the body is Isocitrate Lyase (ICL). In this study, our goal was to edit the ligands of ICL to optimize the binding affinity of MTB drugs. Using SeeSAR and SwissADME (Computer Aided Drug Design programs), we were able to design and evaluate hundreds of possible ligands to replace the original molecule. We identified 6 new ligands that we believe, based on criteria such as binding affinity and druglikeness, could improve ICL by replacing the current ligand. In a continuation of this study, we will synthesize and test these edited molecules in the lab, with hopes to create a better defense against MTB.