MaghrebDataLibMedV2, Main, Exploration, bibRecord, 000583

Identification of a Potential Inhibitor Targeting MurC Ligase of the Drug Resistant Pseudomonas aeruginosa Strain through Structure-Based Virtual Screening Approach and In Vitro Assay.

Identifieur interne : 000583 ( Main/Exploration ); précédent : 000582; suivant : 000584

Identification of a Potential Inhibitor Targeting MurC Ligase of the Drug Resistant Pseudomonas aeruginosa Strain through Structure-Based Virtual Screening Approach and In Vitro Assay.

Auteurs : Abdelmonaem Messaoudi [Tunisie] ; Manel Zoghlami [Tunisie] ; Zarrin Basharat [Pakistan, France] ; Najla Sadfi-Zouaoui [Tunisie]

Source :

Current pharmaceutical biotechnology [ 1873-4316 ] ; 2019.

RBID : pubmed:31333120

Descripteurs français

KwdFr :
- Amino-acid ligases (antagonistes et inhibiteurs), Amino-acid ligases (génétique), Antibactériens (composition chimique), Antibactériens (pharmacologie), Découverte de médicament (méthodes), Escherichia coli (effets des médicaments et des substances chimiques), Humains (MeSH), Peptidoglycane (métabolisme), Pseudomonas aeruginosa (effets des médicaments et des substances chimiques), Pseudomonas aeruginosa (enzymologie), Relation structure-activité (MeSH), Résistance bactérienne aux médicaments (effets des médicaments et des substances chimiques), Résistance bactérienne aux médicaments (génétique), Simulation de dynamique moléculaire (MeSH), Séquence d'acides aminés (MeSH), Tests de criblage à haut débit (MeSH).
MESH :
- antagonistes et inhibiteurs : Amino-acid ligases.
- composition chimique : Antibactériens.
- effets des médicaments et des substances chimiques : Escherichia coli, Pseudomonas aeruginosa, Résistance bactérienne aux médicaments.
- enzymologie : Pseudomonas aeruginosa.
- génétique : Amino-acid ligases, Résistance bactérienne aux médicaments.
- métabolisme : Peptidoglycane.
- méthodes : Découverte de médicament.
- pharmacologie : Antibactériens.
- Humains, Relation structure-activité, Simulation de dynamique moléculaire, Séquence d'acides aminés, Tests de criblage à haut débit.

English descriptors

KwdEn :
- Amino Acid Sequence (MeSH), Anti-Bacterial Agents (chemistry), Anti-Bacterial Agents (pharmacology), Drug Discovery (methods), Drug Resistance, Bacterial (drug effects), Drug Resistance, Bacterial (genetics), Escherichia coli (drug effects), High-Throughput Screening Assays (MeSH), Humans (MeSH), Molecular Dynamics Simulation (MeSH), Peptide Synthases (antagonists & inhibitors), Peptide Synthases (genetics), Peptidoglycan (metabolism), Pseudomonas aeruginosa (drug effects), Pseudomonas aeruginosa (enzymology), Structure-Activity Relationship (MeSH).
MESH :
- chemical , antagonists & inhibitors : Peptide Synthases.
- chemical , chemistry : Anti-Bacterial Agents.
- chemical , genetics : Peptide Synthases.
- chemical , metabolism : Peptidoglycan.
- chemical , pharmacology : Anti-Bacterial Agents.
- drug effects : Drug Resistance, Bacterial, Escherichia coli, Pseudomonas aeruginosa.
- enzymology : Pseudomonas aeruginosa.
- genetics : Drug Resistance, Bacterial.
- methods : Drug Discovery.
- Amino Acid Sequence, High-Throughput Screening Assays, Humans, Molecular Dynamics Simulation, Structure-Activity Relationship.

Abstract

BACKGROUND & OBJECTIVE

Pseudomonas aeruginosa shows resistance to a large number of antibiotics, including carbapenems and third generation cephalosporin. According to the World Health Organization global report published in February 2017, Pseudomonas aeruginosa is on the priority list among resistant bacteria, for which new antibiotics are urgently needed. Peptidoglycan serves as a good target for the discovery of novel antimicrobial drugs.

METHODS

Biosynthesis of peptidoglycan is a multi-step process involving four mur enzymes. Among these enzymes, UDP-N-acetylmuramate-L-alanine ligase (MurC) is considered to be an excellent target for the design of new classes of antimicrobial inhibitors in gram-negative bacteria.

RESULTS

In this study, a homology model of Pseudomonas aeruginosa MurC ligase was generated and used for virtual screening of chemical compounds from the ZINC Database. The best screened inhibitor i.e. N, N-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide was then validated experimentally through inhibition assay.

CONCLUSION

The presented results based on combined computational and in vitro analysis open up new horizons for the development of novel antimicrobials against this pathogen.

DOI: 10.2174/1389201020666190719123133
PubMed: 31333120

Affiliations:

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Le document en format XML

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<affiliation wicri:level="1"><nlm:affiliation>Jamil-ur-Rahman Center for Genome Research, Dr. Panjwani Centre for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan.</nlm:affiliation>
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<country xml:lang="fr">France</country>
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<author><name sortKey="Sadfi Zouaoui, Najla" sort="Sadfi Zouaoui, Najla" uniqKey="Sadfi Zouaoui N" first="Najla" last="Sadfi-Zouaoui">Najla Sadfi-Zouaoui</name>
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<series><title level="j">Current pharmaceutical biotechnology</title>
<idno type="eISSN">1873-4316</idno>
<imprint><date when="2019" type="published">2019</date>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Amino Acid Sequence (MeSH)</term>
<term>Anti-Bacterial Agents (chemistry)</term>
<term>Anti-Bacterial Agents (pharmacology)</term>
<term>Drug Discovery (methods)</term>
<term>Drug Resistance, Bacterial (drug effects)</term>
<term>Drug Resistance, Bacterial (genetics)</term>
<term>Escherichia coli (drug effects)</term>
<term>High-Throughput Screening Assays (MeSH)</term>
<term>Humans (MeSH)</term>
<term>Molecular Dynamics Simulation (MeSH)</term>
<term>Peptide Synthases (antagonists & inhibitors)</term>
<term>Peptide Synthases (genetics)</term>
<term>Peptidoglycan (metabolism)</term>
<term>Pseudomonas aeruginosa (drug effects)</term>
<term>Pseudomonas aeruginosa (enzymology)</term>
<term>Structure-Activity Relationship (MeSH)</term>
</keywords>
<keywords scheme="KwdFr" xml:lang="fr"><term>Amino-acid ligases (antagonistes et inhibiteurs)</term>
<term>Amino-acid ligases (génétique)</term>
<term>Antibactériens (composition chimique)</term>
<term>Antibactériens (pharmacologie)</term>
<term>Découverte de médicament (méthodes)</term>
<term>Escherichia coli (effets des médicaments et des substances chimiques)</term>
<term>Humains (MeSH)</term>
<term>Peptidoglycane (métabolisme)</term>
<term>Pseudomonas aeruginosa (effets des médicaments et des substances chimiques)</term>
<term>Pseudomonas aeruginosa (enzymologie)</term>
<term>Relation structure-activité (MeSH)</term>
<term>Résistance bactérienne aux médicaments (effets des médicaments et des substances chimiques)</term>
<term>Résistance bactérienne aux médicaments (génétique)</term>
<term>Simulation de dynamique moléculaire (MeSH)</term>
<term>Séquence d'acides aminés (MeSH)</term>
<term>Tests de criblage à haut débit (MeSH)</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>Peptide Synthases</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Anti-Bacterial Agents</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="genetics" xml:lang="en"><term>Peptide Synthases</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Peptidoglycan</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Anti-Bacterial Agents</term>
</keywords>
<keywords scheme="MESH" qualifier="antagonistes et inhibiteurs" xml:lang="fr"><term>Amino-acid ligases</term>
</keywords>
<keywords scheme="MESH" qualifier="composition chimique" xml:lang="fr"><term>Antibactériens</term>
</keywords>
<keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Drug Resistance, Bacterial</term>
<term>Escherichia coli</term>
<term>Pseudomonas aeruginosa</term>
</keywords>
<keywords scheme="MESH" qualifier="effets des médicaments et des substances chimiques" xml:lang="fr"><term>Escherichia coli</term>
<term>Pseudomonas aeruginosa</term>
<term>Résistance bactérienne aux médicaments</term>
</keywords>
<keywords scheme="MESH" qualifier="enzymologie" xml:lang="fr"><term>Pseudomonas aeruginosa</term>
</keywords>
<keywords scheme="MESH" qualifier="enzymology" xml:lang="en"><term>Pseudomonas aeruginosa</term>
</keywords>
<keywords scheme="MESH" qualifier="genetics" xml:lang="en"><term>Drug Resistance, Bacterial</term>
</keywords>
<keywords scheme="MESH" qualifier="génétique" xml:lang="fr"><term>Amino-acid ligases</term>
<term>Résistance bactérienne aux médicaments</term>
</keywords>
<keywords scheme="MESH" qualifier="methods" xml:lang="en"><term>Drug Discovery</term>
</keywords>
<keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Peptidoglycane</term>
</keywords>
<keywords scheme="MESH" qualifier="méthodes" xml:lang="fr"><term>Découverte de médicament</term>
</keywords>
<keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antibactériens</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Amino Acid Sequence</term>
<term>High-Throughput Screening Assays</term>
<term>Humans</term>
<term>Molecular Dynamics Simulation</term>
<term>Structure-Activity Relationship</term>
</keywords>
<keywords scheme="MESH" xml:lang="fr"><term>Humains</term>
<term>Relation structure-activité</term>
<term>Simulation de dynamique moléculaire</term>
<term>Séquence d'acides aminés</term>
<term>Tests de criblage à haut débit</term>
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<front><div type="abstract" xml:lang="en"><p><b>BACKGROUND & OBJECTIVE</b>
</p>
<p>Pseudomonas aeruginosa shows resistance to a large number of antibiotics, including carbapenems and third generation cephalosporin. According to the World Health Organization global report published in February 2017, Pseudomonas aeruginosa is on the priority list among resistant bacteria, for which new antibiotics are urgently needed. Peptidoglycan serves as a good target for the discovery of novel antimicrobial drugs.</p>
</div>
<div type="abstract" xml:lang="en"><p><b>METHODS</b>
</p>
<p>Biosynthesis of peptidoglycan is a multi-step process involving four mur enzymes. Among these enzymes, UDP-N-acetylmuramate-L-alanine ligase (MurC) is considered to be an excellent target for the design of new classes of antimicrobial inhibitors in gram-negative bacteria.</p>
</div>
<div type="abstract" xml:lang="en"><p><b>RESULTS</b>
</p>
<p>In this study, a homology model of Pseudomonas aeruginosa MurC ligase was generated and used for virtual screening of chemical compounds from the ZINC Database. The best screened inhibitor i.e. N, N-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide was then validated experimentally through inhibition assay.</p>
</div>
<div type="abstract" xml:lang="en"><p><b>CONCLUSION</b>
</p>
<p>The presented results based on combined computational and in vitro analysis open up new horizons for the development of novel antimicrobials against this pathogen.</p>
</div>
</front>
</TEI>
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<li>Pakistan</li>
<li>Tunisie</li>
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<country name="France"><region name="Île-de-France"><name sortKey="Basharat, Zarrin" sort="Basharat, Zarrin" uniqKey="Basharat Z" first="Zarrin" last="Basharat">Zarrin Basharat</name>
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Identification of a Potential Inhibitor Targeting MurC Ligase of the Drug Resistant Pseudomonas aeruginosa Strain through Structure-Based Virtual Screening Approach and In Vitro Assay.

Identification of a Potential Inhibitor Targeting MurC Ligase of the Drug Resistant Pseudomonas aeruginosa Strain through Structure-Based Virtual Screening Approach and In Vitro Assay.

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Abstract

Links toward previous steps (curation, corpus...)

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