Investigation of New Inhibitors of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) by Virtual Screening with Antibacterial Assessment.
Identifieur interne : 000037 ( Main/Exploration ); précédent : 000036; suivant : 000038Investigation of New Inhibitors of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) by Virtual Screening with Antibacterial Assessment.
Auteurs : Ilham Boulhissa [Algérie] ; Abdelouahab Chikhi [Algérie] ; Abderrahmane Bensegueni [Algérie] ; Mohammad A. Ghattas [Émirats arabes unis] ; El H. Mokrani [Algérie] ; Sara Alrawashdeh [Émirats arabes unis] ; Dana E E. Obaid [Émirats arabes unis]Source :
- Current computer-aided drug design [ 1875-6697 ] ; 2021.
Abstract
BACKGROUND
Considering the interesting role in the peptidoglycan biosynthesis pathway, the enzyme UDP-N-acetylglucosamine enolpyruvyl transferase is an attractive target to develop new antibacterial agents. It catalyzes the first key step of this pathway and its inhibition leads to bacterial cell death. Fosfomycin is known as the natural inhibitor of MurA.
OBJECTIVE
The study aimed to introduce new inhibitors of MurA by virtual screening of different chemical compounds libraries, and test the best scored "virtual hits" against three pathogenic bacteria: Escherichia coli, Bacillus subtilis and Staphylococcus aureus.
METHODS
A virtual screening of the structural analogues of fosfomycin downloaded from the Pub- Chem database was performed. Moreover, French National Chemical Library and ZINC database were also utilized to identify new structures different from fosfomycin. FlexX was the software used for this study. The antibacterial testing was divided into two methods: disk diffusion and broth dilution.
RESULTS
A set of virtual hits was found to have better energy score than that of fosfomycin, seven of them were tested in vitro. In addition, the disk diffusion method explored four compounds that exhibited antibacterial activity: CID-21680357 (fosfomycin analogue), AB-00005001, ZINC04658565, and ZINC901335. The testing was continued by broth dilution method for both compounds CID-21680357 and ZINC901335 to determine their minimum inhibitory concentrations, and ZINC901335 had the best value with 457μg/ml against Staphylococcus aureus.
CONCLUSION
Four compounds were found and proven in silico and in vitro to have antibacterial activity, namely CID-21680357, AB-00005001, ZINC04658565, and ZINC901335.
DOI: 10.2174/1573409916666200213124929
PubMed: 32053077
Affiliations:
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Ghattas</name><affiliation wicri:level="1"><nlm:affiliation>College of Pharmacy, Al Ain University of Science and Technology, Al Ain, United Arab Emirates.</nlm:affiliation><country xml:lang="fr">Émirats arabes unis</country><wicri:regionArea>College of Pharmacy, Al Ain University of Science and Technology, Al Ain</wicri:regionArea><wicri:noRegion>Al Ain</wicri:noRegion></affiliation></author><author><name sortKey="Mokrani, El H" sort="Mokrani, El H" uniqKey="Mokrani E" first="El H" last="Mokrani">El H. Mokrani</name><affiliation wicri:level="1"><nlm:affiliation>Laboratory of Applied Biochemistry, Department of Biochemistry and Cellular and Molecular Biology, Faculty of Natural and Life Sciences, University of Mentouri Brothers Constantine 1, Constantine, 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, University of Mentouri Brothers Constantine 1, Constantine</wicri:regionArea><wicri:noRegion>Constantine</wicri:noRegion></affiliation></author><author><name sortKey="Alrawashdeh, Sara" sort="Alrawashdeh, Sara" uniqKey="Alrawashdeh S" first="Sara" last="Alrawashdeh">Sara Alrawashdeh</name><affiliation wicri:level="1"><nlm:affiliation>College of Pharmacy, Al Ain University of Science and Technology, Al Ain, United Arab Emirates.</nlm:affiliation><country xml:lang="fr">Émirats arabes unis</country><wicri:regionArea>College of Pharmacy, Al Ain University of Science and Technology, Al Ain</wicri:regionArea><wicri:noRegion>Al Ain</wicri:noRegion></affiliation></author><author><name sortKey="Obaid, Dana E E" sort="Obaid, Dana E E" uniqKey="Obaid D" first="Dana E E" last="Obaid">Dana E E. Obaid</name><affiliation wicri:level="1"><nlm:affiliation>College of Pharmacy, Al Ain University of Science and Technology, Al Ain, United Arab Emirates.</nlm:affiliation><country xml:lang="fr">Émirats arabes unis</country><wicri:regionArea>College of Pharmacy, Al Ain University of Science and Technology, Al Ain</wicri:regionArea><wicri:noRegion>Al Ain</wicri:noRegion></affiliation></author></analytic><series><title level="j">Current computer-aided drug design</title><idno type="eISSN">1875-6697</idno><imprint><date when="2021" type="published">2021</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p><b>BACKGROUND</b></p><p>Considering the interesting role in the peptidoglycan biosynthesis pathway, the enzyme UDP-N-acetylglucosamine enolpyruvyl transferase is an attractive target to develop new antibacterial agents. It catalyzes the first key step of this pathway and its inhibition leads to bacterial cell death. Fosfomycin is known as the natural inhibitor of MurA.</p></div><div type="abstract" xml:lang="en"><p><b>OBJECTIVE</b></p><p>The study aimed to introduce new inhibitors of MurA by virtual screening of different chemical compounds libraries, and test the best scored "virtual hits" against three pathogenic bacteria: Escherichia coli, Bacillus subtilis and Staphylococcus aureus.</p></div><div type="abstract" xml:lang="en"><p><b>METHODS</b></p><p>A virtual screening of the structural analogues of fosfomycin downloaded from the Pub- Chem database was performed. Moreover, French National Chemical Library and ZINC database were also utilized to identify new structures different from fosfomycin. FlexX was the software used for this study. The antibacterial testing was divided into two methods: disk diffusion and broth dilution.</p></div><div type="abstract" xml:lang="en"><p><b>RESULTS</b></p><p>A set of virtual hits was found to have better energy score than that of fosfomycin, seven of them were tested in vitro. In addition, the disk diffusion method explored four compounds that exhibited antibacterial activity: CID-21680357 (fosfomycin analogue), AB-00005001, ZINC04658565, and ZINC901335. The testing was continued by broth dilution method for both compounds CID-21680357 and ZINC901335 to determine their minimum inhibitory concentrations, and ZINC901335 had the best value with 457μg/ml against Staphylococcus aureus.</p></div><div type="abstract" xml:lang="en"><p><b>CONCLUSION</b></p><p>Four compounds were found and proven in silico and in vitro to have antibacterial activity, namely CID-21680357, AB-00005001, ZINC04658565, and ZINC901335.</p></div></front></TEI><pubmed><MedlineCitation Status="In-Process" Owner="NLM"><PMID Version="1">32053077</PMID><DateRevised><Year>2021</Year><Month>06</Month><Day>02</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1875-6697</ISSN><JournalIssue CitedMedium="Internet"><Volume>17</Volume><Issue>2</Issue><PubDate><Year>2021</Year></PubDate></JournalIssue><Title>Current computer-aided drug design</Title><ISOAbbreviation>Curr Comput Aided Drug Des</ISOAbbreviation></Journal><ArticleTitle>Investigation of New Inhibitors of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) by Virtual Screening with Antibacterial Assessment.</ArticleTitle><Pagination><MedlinePgn>214-224</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.2174/1573409916666200213124929</ELocationID><Abstract><AbstractText Label="BACKGROUND" NlmCategory="BACKGROUND">Considering the interesting role in the peptidoglycan biosynthesis pathway, the enzyme UDP-N-acetylglucosamine enolpyruvyl transferase is an attractive target to develop new antibacterial agents. It catalyzes the first key step of this pathway and its inhibition leads to bacterial cell death. Fosfomycin is known as the natural inhibitor of MurA.</AbstractText><AbstractText Label="OBJECTIVE" NlmCategory="OBJECTIVE">The study aimed to introduce new inhibitors of MurA by virtual screening of different chemical compounds libraries, and test the best scored "virtual hits" against three pathogenic bacteria: Escherichia coli, Bacillus subtilis and Staphylococcus aureus.</AbstractText><AbstractText Label="METHODS" NlmCategory="METHODS">A virtual screening of the structural analogues of fosfomycin downloaded from the Pub- Chem database was performed. Moreover, French National Chemical Library and ZINC database were also utilized to identify new structures different from fosfomycin. FlexX was the software used for this study. The antibacterial testing was divided into two methods: disk diffusion and broth dilution.</AbstractText><AbstractText Label="RESULTS" NlmCategory="RESULTS">A set of virtual hits was found to have better energy score than that of fosfomycin, seven of them were tested in vitro. In addition, the disk diffusion method explored four compounds that exhibited antibacterial activity: CID-21680357 (fosfomycin analogue), AB-00005001, ZINC04658565, and ZINC901335. The testing was continued by broth dilution method for both compounds CID-21680357 and ZINC901335 to determine their minimum inhibitory concentrations, and ZINC901335 had the best value with 457μg/ml against Staphylococcus aureus.</AbstractText><AbstractText Label="CONCLUSION" NlmCategory="CONCLUSIONS">Four compounds were found and proven in silico and in vitro to have antibacterial activity, namely CID-21680357, AB-00005001, ZINC04658565, and ZINC901335.</AbstractText><CopyrightInformation>Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Boulhissa</LastName><ForeName>Ilham</ForeName><Initials>I</Initials><AffiliationInfo><Affiliation>Laboratory of Applied Biochemistry, Department of Biochemistry and Cellular and Molecular Biology, Faculty of Natural and Life Sciences, University of Mentouri Brothers Constantine 1, Constantine, Algeria.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Chikhi</LastName><ForeName>Abdelouahab</ForeName><Initials>A</Initials><AffiliationInfo><Affiliation>Laboratory of Applied Biochemistry, Department of Biochemistry and Cellular and Molecular Biology, Faculty of Natural and Life Sciences, University of Mentouri Brothers Constantine 1, Constantine, Algeria.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Bensegueni</LastName><ForeName>Abderrahmane</ForeName><Initials>A</Initials><AffiliationInfo><Affiliation>Laboratory of Applied Biochemistry, Department of Biochemistry and Cellular and Molecular Biology, Faculty of Natural and Life Sciences, University of Mentouri Brothers Constantine 1, Constantine, Algeria.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Ghattas</LastName><ForeName>Mohammad A</ForeName><Initials>MA</Initials><AffiliationInfo><Affiliation>College of Pharmacy, Al Ain University of Science and Technology, Al Ain, United Arab Emirates.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Mokrani</LastName><ForeName>El H</ForeName><Initials>EH</Initials><AffiliationInfo><Affiliation>Laboratory of Applied Biochemistry, Department of Biochemistry and Cellular and Molecular Biology, Faculty of Natural and Life Sciences, University of Mentouri Brothers Constantine 1, Constantine, Algeria.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Alrawashdeh</LastName><ForeName>Sara</ForeName><Initials>S</Initials><AffiliationInfo><Affiliation>College of Pharmacy, Al Ain University of Science and Technology, Al Ain, United Arab Emirates.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Obaid</LastName><ForeName>Dana E E</ForeName><Initials>DEE</Initials><AffiliationInfo><Affiliation>College of Pharmacy, Al Ain University of Science and Technology, Al Ain, United Arab Emirates.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>United Arab Emirates</Country><MedlineTA>Curr Comput Aided Drug Des</MedlineTA><NlmUniqueID>101265750</NlmUniqueID><ISSNLinking>1573-4099</ISSNLinking></MedlineJournalInfo><CitationSubset>IM</CitationSubset><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">FlexX</Keyword><Keyword MajorTopicYN="N">MurA</Keyword><Keyword MajorTopicYN="N">antibacterial agents</Keyword><Keyword MajorTopicYN="N">fosfomycin</Keyword><Keyword MajorTopicYN="N">in silico.</Keyword><Keyword MajorTopicYN="N">virtual screening</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2019</Year><Month>10</Month><Day>11</Day></PubMedPubDate><PubMedPubDate 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