Virtual Screening Approach of Bacterial Peptide Deformylase Inhibitors Results in New Antibiotics.
Identifieur interne : 000415 ( Main/Exploration ); précédent : 000414; suivant : 000416Virtual Screening Approach of Bacterial Peptide Deformylase Inhibitors Results in New Antibiotics.
Auteurs : Amina Merzoug [Algérie] ; Abdelouahab Chikhi [Algérie] ; Abderrahmane Bensegueni [Algérie] ; Hanane Boucherit [Algérie] ; Sezer OkaySource :
- Molecular informatics [ 1868-1751 ] ; 2018.
Descripteurs français
- KwdFr :
- Amidohydrolases (antagonistes et inhibiteurs), Amidohydrolases (composition chimique), Amidohydrolases (métabolisme), Antibactériens (composition chimique), Antibactériens (pharmacologie), Bibliothèques de petites molécules (composition chimique), Bibliothèques de petites molécules (pharmacologie), Inhibiteurs de protéases (composition chimique), Inhibiteurs de protéases (pharmacologie), Protéines bactériennes (antagonistes et inhibiteurs), Protéines bactériennes (composition chimique), Protéines bactériennes (métabolisme), Relation quantitative structure-activité (MeSH), Simulation de docking moléculaire (MeSH).
- MESH :
- antagonistes et inhibiteurs : Amidohydrolases, Protéines bactériennes.
- composition chimique : Amidohydrolases, Antibactériens, Bibliothèques de petites molécules, Inhibiteurs de protéases, Protéines bactériennes.
- métabolisme : Amidohydrolases, Protéines bactériennes.
- pharmacologie : Antibactériens, Bibliothèques de petites molécules, Inhibiteurs de protéases.
- Relation quantitative structure-activité, Simulation de docking moléculaire.
English descriptors
- KwdEn :
- Amidohydrolases (antagonists & inhibitors), Amidohydrolases (chemistry), Amidohydrolases (metabolism), Anti-Bacterial Agents (chemistry), Anti-Bacterial Agents (pharmacology), Bacterial Proteins (antagonists & inhibitors), Bacterial Proteins (chemistry), Bacterial Proteins (metabolism), Molecular Docking Simulation (MeSH), Protease Inhibitors (chemistry), Protease Inhibitors (pharmacology), Quantitative Structure-Activity Relationship (MeSH), Small Molecule Libraries (chemistry), Small Molecule Libraries (pharmacology).
- MESH :
- chemical , antagonists & inhibitors : Amidohydrolases, Bacterial Proteins.
- chemical , chemistry : Amidohydrolases, Anti-Bacterial Agents, Bacterial Proteins, Protease Inhibitors, Small Molecule Libraries.
- chemical , metabolism : Amidohydrolases, Bacterial Proteins.
- chemical , pharmacology : Anti-Bacterial Agents, Protease Inhibitors, Small Molecule Libraries.
- Molecular Docking Simulation, Quantitative Structure-Activity Relationship.
Abstract
The increasing resistance of bacteria to antibacterial therapy poses an enormous health problem, it renders the development of new antibacterial agents with novel mechanism of action an urgent need. Peptide deformylase, a metalloenzyme which catalytically removes N-formyl group from N-terminal methionine of newly synthesized polypeptides, is an important target in antibacterial drug discovery. In this study, we report the structure-based virtual screening of ZINC database in order to discover potential hits as bacterial peptide deformylase enzyme inhibitors with more affinity as compared to GSK1322322, previously known inhibitor. After virtual screening, fifteen compounds of the top hits predicted were purchased and evaluated in vitro for their antibacterial activities against one Gram positive (Staphylococcus aureus) and three Gram negative (Escherichia coli, Pseudomonas aeruginosa and Klebsiella. pneumoniae) bacteria in different concentrations by disc diffusion method. Out of these, three compounds, ZINC00039650, ZINC03872971 and ZINC00126407, exhibited significant zone of inhibition. The results obtained were confirmed using the dilution method. Thus, these proposed compounds may aid the development of more efficient antibacterial agents.
DOI: 10.1002/minf.201700087
PubMed: 28991412
Affiliations:
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Algeria.</nlm:affiliation><country xml:lang="fr">Algérie</country><wicri:regionArea>Laboratory of Applied Biochemistry, Department of Biochemistry and Cellular and Molecular Biology, Faculty of Natural and Life Sciences, Mentouri Brothers University, Constantine 1 -</wicri:regionArea><wicri:noRegion>Constantine 1 -</wicri:noRegion></affiliation><affiliation wicri:level="1"><nlm:affiliation>Abdelhafid.Boussouf University Center, Mila, Algeria.</nlm:affiliation><country xml:lang="fr">Algérie</country><wicri:regionArea>Abdelhafid.Boussouf University Center, Mila</wicri:regionArea><wicri:noRegion>Mila</wicri:noRegion></affiliation></author><author><name sortKey="Okay, Sezer" sort="Okay, Sezer" uniqKey="Okay S" first="Sezer" last="Okay">Sezer Okay</name><affiliation><nlm:affiliation>Department of Biology, Faculty of Sciences, Cankiri Karatekin University, Turk.</nlm:affiliation><wicri:noCountry code="subField">Turk</wicri:noCountry></affiliation></author></analytic><series><title 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(antagonistes et inhibiteurs)</term><term>Amidohydrolases (composition chimique)</term><term>Amidohydrolases (métabolisme)</term><term>Antibactériens (composition chimique)</term><term>Antibactériens (pharmacologie)</term><term>Bibliothèques de petites molécules (composition chimique)</term><term>Bibliothèques de petites molécules (pharmacologie)</term><term>Inhibiteurs de protéases (composition chimique)</term><term>Inhibiteurs de protéases (pharmacologie)</term><term>Protéines bactériennes (antagonistes et inhibiteurs)</term><term>Protéines bactériennes (composition chimique)</term><term>Protéines bactériennes (métabolisme)</term><term>Relation quantitative structure-activité (MeSH)</term><term>Simulation de docking moléculaire (MeSH)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>Amidohydrolases</term><term>Bacterial Proteins</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Amidohydrolases</term><term>Anti-Bacterial Agents</term><term>Bacterial Proteins</term><term>Protease Inhibitors</term><term>Small Molecule Libraries</term></keywords><keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Amidohydrolases</term><term>Bacterial Proteins</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Anti-Bacterial Agents</term><term>Protease Inhibitors</term><term>Small Molecule Libraries</term></keywords><keywords scheme="MESH" qualifier="antagonistes et inhibiteurs" xml:lang="fr"><term>Amidohydrolases</term><term>Protéines bactériennes</term></keywords><keywords scheme="MESH" qualifier="composition chimique" xml:lang="fr"><term>Amidohydrolases</term><term>Antibactériens</term><term>Bibliothèques de petites molécules</term><term>Inhibiteurs de protéases</term><term>Protéines bactériennes</term></keywords><keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Amidohydrolases</term><term>Protéines bactériennes</term></keywords><keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antibactériens</term><term>Bibliothèques de petites molécules</term><term>Inhibiteurs de protéases</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Molecular Docking Simulation</term><term>Quantitative Structure-Activity Relationship</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Relation quantitative structure-activité</term><term>Simulation de docking moléculaire</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The increasing resistance of bacteria to antibacterial therapy poses an enormous health problem, it renders the development of new antibacterial agents with novel mechanism of action an urgent need. Peptide deformylase, a metalloenzyme which catalytically removes N-formyl group from N-terminal methionine of newly synthesized polypeptides, is an important target in antibacterial drug discovery. In this study, we report the structure-based virtual screening of ZINC database in order to discover potential hits as bacterial peptide deformylase enzyme inhibitors with more affinity as compared to GSK1322322, previously known inhibitor. After virtual screening, fifteen compounds of the top hits predicted were purchased and evaluated in vitro for their antibacterial activities against one Gram positive (Staphylococcus aureus) and three Gram negative (Escherichia coli, Pseudomonas aeruginosa and Klebsiella. pneumoniae) bacteria in different concentrations by disc diffusion method. Out of these, three compounds, ZINC00039650, ZINC03872971 and ZINC00126407, exhibited significant zone of inhibition. The results obtained were confirmed using the dilution method. Thus, these proposed compounds may aid the development of more efficient antibacterial agents.</div></front></TEI><affiliations><list><country><li>Algérie</li></country></list><tree><noCountry><name sortKey="Okay, Sezer" sort="Okay, Sezer" uniqKey="Okay S" first="Sezer" last="Okay">Sezer Okay</name></noCountry><country name="Algérie"><noRegion><name sortKey="Merzoug, Amina" sort="Merzoug, Amina" uniqKey="Merzoug A" first="Amina" last="Merzoug">Amina Merzoug</name></noRegion><name sortKey="Bensegueni, Abderrahmane" sort="Bensegueni, Abderrahmane" uniqKey="Bensegueni A" first="Abderrahmane" last="Bensegueni">Abderrahmane Bensegueni</name><name sortKey="Boucherit, Hanane" sort="Boucherit, Hanane" uniqKey="Boucherit H" first="Hanane" last="Boucherit">Hanane Boucherit</name><name sortKey="Boucherit, Hanane" sort="Boucherit, Hanane" uniqKey="Boucherit H" first="Hanane" last="Boucherit">Hanane Boucherit</name><name sortKey="Chikhi, Abdelouahab" sort="Chikhi, Abdelouahab" uniqKey="Chikhi A" first="Abdelouahab" last="Chikhi">Abdelouahab Chikhi</name><name sortKey="Merzoug, Amina" sort="Merzoug, Amina" uniqKey="Merzoug A" first="Amina" last="Merzoug">Amina Merzoug</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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