Tuberculosis (TB) is the second greatest killer worldwide due to a single infectious agent, making the development of a cure or vaccine a top priority in public health. This research focuses on identifying novel inhibitors for a protein called MabA ( FabG)  within M. Tuberculosis that is crucial in the production of long-chain fatty acids necessary in the cell envelope. The coding DNA sequence for MabA was constructed using primer overlap PCR and then full length product was amplified with primers containing complementary adapters for the expression vector (pNIC-Bsa4). The cloned product was transformed into BL21(DE3) competent cells, overexpressed with IPTG induction, and purified with nickel-affinity chromatography and FPLC size exclusion chromatography. A MabA structure obtained from X-ray diffraction (1UZN structure from PDB) was used as the receptor in GOLD, a screening program that can dock thousands of compounds from a virtual library. The compounds were filtered based on Lipinski's druggability rules and the scores received from GOLD were assessed on hydrogen bonding, van der Waal forces, hydrophobic interactions, and torsional strain penalties. The top candidates from virtual screening were ordered and an enzyme assays performed to evaluate the efficacy of protein inhibition.

Protein inhibition of 3-oxoacyl-(acyl-carrier-protein) reductase (MabA) in <i>Mycobacterium tuberculosis</i> using GOLD virtual docking

247th National Meeting (2014)

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Protein inhibition of 3-oxoacyl-(acyl-carrier-protein) reductase (MabA) in Mycobacterium tuberculosis using GOLD virtual docking