High Throughput Virtual Screening For Inhibitors Of Salmonella typhi’s Dalanine- D-Alanine Ligase A

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Date
2015-10
Authors
Tan, Chen Shen
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Publisher
Universiti Sains Malaysia
Abstract
Increasing numbers of multi-resistance Salmonella typhi cases poses a huge threat especially to ongoing typhoid treatments. This turn of event calls for new treatments against Salmonella typhi. The objectives of this study is to identify potential drug targeted protein from Salmonella typhi using high throughput virtual screening, and to understand the inhibition mechanism between ligand and protein. This research looks into the high throughput virtual screening of D-alanine-D-alanine ligase A against the ZINC database for potential inhibitors. D-alanine-D-alanine ligase A is a vital enzyme in the peptidoglycan biosynthesis pathway, and being a non-human homolog, D-alanine-D-alanine ligase A is a good target for inhibition With a series of analytical processes like post-screening analysis, protein-inhibitor interactions via pharmacophore mapping, and ADME/Tox properties validation, the analysis reveals that N-[3-(1H-imidazol-1-yl) propyl]-4-(2-methylbenzoyl)-1H-pyrrole-2- carboxamide (ZINC04025098) is a potential inhibitor for D-alanine-D-alanine ligase A.
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Salmonella typhi cases poses a huge threat , especially to ongoing typhoid treatments.
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