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Structure-guided discovery of novel dUTPase inhibitors with anti- Nocardia activity by computational design
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Structure-guided discovery of novel dUTPase inhibitors with anti- Nocardia activity by computational design
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Journal Article
Structure-guided discovery of novel dUTPase inhibitors with anti- Nocardia activity by computational design
2024
Overview
The zoonosis caused by
is increasing seriously. But commonly used antibiotic drugs often lead to resistance.
dUTPase (
dUTPase) plays a key role in the proliferation of
, and was regarded as a potent drug target. However, there was little report about the
dUTPase inhibitors. In this study, we discovered a series of novel
dUTPase inhibitors to fight against
. The first crystal structure of
dUTPase was released, and a structure-based computational design was performed. Compounds
and
exhibited promising activities towards
dUTPase (IC
= 0.99 μM and 0.7 μM). In addition, they showed satisfied anti-
activity (MIC value ranges from 0.5 to 2 mg/L) and low cytotoxicity, which were better than approved drugs oxytetracycline and florfenicol. Molecular modelling study indicated that hydrophobic interaction might be the main contribution for ligand binding. Our results suggested that
dUTPase inhibitors might be a useful way to repress
.
Publisher
Taylor & Francis Ltd,Taylor & Francis,Taylor & Francis Group
Subject
Anti-Bacterial Agents - chemical synthesis
/ Anti-Bacterial Agents - chemistry
/ Anti-Bacterial Agents - pharmacology
/ Bacteria
/ Dose-Response Relationship, Drug
/ dUTPase
/ E coli
/ Enzyme Inhibitors - chemical synthesis
/ Enzyme Inhibitors - chemistry
/ Enzyme Inhibitors - pharmacology
/ Enzymes
/ Humans
/ Ligands
/ Nocardia
/ Pyrophosphatases - antagonists & inhibitors
/ Pyrophosphatases - metabolism
/ R&D
/ Structure-Activity Relationship
/ Zoonoses
