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
Journal Title
Journal ISSN
Volume Title
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.
Description
Keywords
Salmonella typhi cases poses a huge threat , especially to ongoing typhoid treatments.