Bacterial infections caused by Gram-negative bacteria species such as <i>Pseudomonas aeruginosa, Eschirichia coli and Acinetobacter baumannii, </i>have become an increasing threat to recent public health. Our project aims to utilize computer aided drug design to discover new drug molecules targeting key enzymes present in Gram-negative bacteria. Metal binding enzyme, Lpxc,  plays a  pivotal role in the formation of bacterial cell wall synthesis. Hence become one of the major drug targets in novel antibiotic development. The development of highly potent and specific inhibitors of LpxC requires a full understanding of the enzyme's catalytic mechanism. Ligand library search was carried out to identify potential inhibitors for LpxC and docking studies was done using the software, AutoDock. Molecular dynamic simulation was carried out, using the docked ligand receptor complex to further analyze key interactions between the two components. The knowledge was then used to construct a potential pharmacophore, that targets LpxC in Gram-negative bacteria.

Computer-assisted drug design: Towards the discovery of new antibiotics for LpxC

251st National Meeting (2016)

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