Abstract
Due to accumulating protein structure information and advances
in computational methodologies, it has now become
possible to predict protein-compound interactions. In biology,
the classic strategy for drug discovery has been to manually
screen multiple compounds (small scale) to identify potential
drug compounds. Recent strategies have utilized computational
drug discovery methods that involve predicting
target protein structures, identifying active sites, and finding
potential inhibitor compounds at large scale. In this protocol
article, we introduce an in silico drug discovery protocol.
Since multi-drug resistance of pathogenic bacteria remains
a challenging problem to address, UDP-N-acetylmuramate-
L-alanine ligase (murC) of Acinetobacter baumannii was used
as an example, which causes nosocomial infection in hospital
setups and is responsible for high mortality worldwide. This
protocol should help microbiologists to expand their knowledge
and research scope.
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