MaghrebDataLibMedV1, Main, Exploration, bibRecord, 000233

NU-6027 Inhibits Growth of Mycobacterium tuberculosis by Targeting Protein Kinase D and Protein Kinase G.

Identifieur interne : 000233 ( Main/Exploration ); précédent : 000232; suivant : 000234

NU-6027 Inhibits Growth of Mycobacterium tuberculosis by Targeting Protein Kinase D and Protein Kinase G.

Auteurs : Saqib Kidwai [Inde] ; Rania Bouzeyen [Tunisie] ; Sohini Chakraborti [Inde] ; Neha Khare [Inde] ; Sumana Das [Inde] ; Tannu Priya Gosain [Inde] ; Assirbad Behura [Inde] ; Chhuttan Lal Meena [Inde] ; Rohan Dhiman [Inde] ; Makram Essafi [Tunisie] ; Avinash Bajaj [Inde] ; Deepak Kumar Saini [Inde] ; Narayanaswamy Srinivasan [Inde] ; Dinesh Mahajan [Inde] ; Ramandeep Singh [Inde]

Source :

Antimicrobial agents and chemotherapy [ 1098-6596 ] ; 2019.

RBID : pubmed:31285226

Descripteurs français

English descriptors

KwdEn :
- Antitubercular Agents (chemistry), Antitubercular Agents (pharmacology), Apoptosis Regulatory Proteins (agonists), Apoptosis Regulatory Proteins (genetics), Apoptosis Regulatory Proteins (metabolism), Bacterial Proteins (antagonists & inhibitors), Bacterial Proteins (chemistry), Bacterial Proteins (genetics), Bacterial Proteins (metabolism), Binding Sites (MeSH), Gene Expression Regulation (MeSH), High-Throughput Screening Assays (MeSH), Host-Pathogen Interactions (MeSH), Macrophages (metabolism), Macrophages (microbiology), Microbial Sensitivity Tests (MeSH), Molecular Docking Simulation (MeSH), Mycobacterium bovis (drug effects), Mycobacterium bovis (enzymology), Mycobacterium bovis (genetics), Mycobacterium bovis (growth & development), Mycobacterium tuberculosis (drug effects), Mycobacterium tuberculosis (enzymology), Mycobacterium tuberculosis (genetics), Mycobacterium tuberculosis (growth & development), Nitroso Compounds (chemistry), Nitroso Compounds (pharmacology), Protein Binding (MeSH), Protein Interaction Domains and Motifs (MeSH), Protein Kinase C (antagonists & inhibitors), Protein Kinase C (chemistry), Protein Kinase C (genetics), Protein Kinase C (metabolism), Protein Kinase Inhibitors (chemistry), Protein Kinase Inhibitors (pharmacology), Protein Structure, Secondary (MeSH), Protein-Serine-Threonine Kinases (antagonists & inhibitors), Protein-Serine-Threonine Kinases (chemistry), Protein-Serine-Threonine Kinases (genetics), Protein-Serine-Threonine Kinases (metabolism), Pyrimidines (chemistry), Pyrimidines (pharmacology), Small Molecule Libraries (chemistry), Small Molecule Libraries (pharmacology).
MESH :
- chemical , agonists : Apoptosis Regulatory Proteins.
- chemical , antagonists & inhibitors : Bacterial Proteins, Protein Kinase C, Protein-Serine-Threonine Kinases.
- chemical , chemistry : Antitubercular Agents, Bacterial Proteins, Nitroso Compounds, Protein Kinase C, Protein Kinase Inhibitors, Protein-Serine-Threonine Kinases, Pyrimidines, Small Molecule Libraries.
- chemical , genetics : Apoptosis Regulatory Proteins, Bacterial Proteins, Protein Kinase C, Protein-Serine-Threonine Kinases.
- chemical , metabolism : Apoptosis Regulatory Proteins, Bacterial Proteins, Protein Kinase C, Protein-Serine-Threonine Kinases.
- chemical , pharmacology : Antitubercular Agents, Nitroso Compounds, Protein Kinase Inhibitors, Pyrimidines, Small Molecule Libraries.
- drug effects : Mycobacterium bovis, Mycobacterium tuberculosis.
- enzymology : Mycobacterium bovis, Mycobacterium tuberculosis.
- genetics : Mycobacterium bovis, Mycobacterium tuberculosis.
- growth & development : Mycobacterium bovis, Mycobacterium tuberculosis.
- metabolism : Macrophages.
- microbiology : Macrophages.
- Binding Sites, Gene Expression Regulation, High-Throughput Screening Assays, Host-Pathogen Interactions, Microbial Sensitivity Tests, Molecular Docking Simulation, Protein Binding, Protein Interaction Domains and Motifs, Protein Structure, Secondary.

Abstract

Tuberculosis (TB) is a global health concern, and this situation has further worsened due to the emergence of drug-resistant strains and the failure of BCG vaccine to impart protection. There is an imperative need to develop highly sensitive, specific diagnostic tools, novel therapeutics, and vaccines for the eradication of TB. In the present study, a chemical screen of a pharmacologically active compound library was performed to identify antimycobacterial compounds. The phenotypic screen identified a few novel small-molecule inhibitors, including NU-6027, a known CDK-2 inhibitor. We demonstrate that NU-6027 inhibits Mycobacterium bovis BCG growth in vitro and also displayed cross-reactivity with Mycobacterium tuberculosis protein kinase D (PknD) and protein kinase G (PknG). Comparative structural and sequence analysis along with docking simulation suggest that the unique binding site stereochemistry of PknG and PknD accommodates NU-6027 more favorably than other M. tuberculosis Ser/Thr protein kinases. Further, we also show that NU-6027 treatment induces the expression of proapoptotic genes in macrophages. Finally, we demonstrate that NU-6027 inhibits M. tuberculosis growth in both macrophage and mouse tissues. Taken together, these results indicate that NU-6027 can be optimized further for the development of antimycobacterial agents.

DOI: 10.1128/AAC.00996-19
PubMed: 31285226
PubMed Central: PMC6709498

Affiliations:

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

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Le document en format XML

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<author><name sortKey="Meena, Chhuttan Lal" sort="Meena, Chhuttan Lal" uniqKey="Meena C" first="Chhuttan Lal" last="Meena">Chhuttan Lal Meena</name>
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<author><name sortKey="Saini, Deepak Kumar" sort="Saini, Deepak Kumar" uniqKey="Saini D" first="Deepak Kumar" last="Saini">Deepak Kumar Saini</name>
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<sourceDesc><biblStruct><analytic><title xml:lang="en">NU-6027 Inhibits Growth of Mycobacterium tuberculosis by Targeting Protein Kinase D and Protein Kinase G.</title>
<author><name sortKey="Kidwai, Saqib" sort="Kidwai, Saqib" uniqKey="Kidwai S" first="Saqib" last="Kidwai">Saqib Kidwai</name>
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<country xml:lang="fr">Inde</country>
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<author><name sortKey="Bouzeyen, Rania" sort="Bouzeyen, Rania" uniqKey="Bouzeyen R" first="Rania" last="Bouzeyen">Rania Bouzeyen</name>
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<wicri:regionArea>Institut Pasteur de Tunis, LTCII, LR11 IPT02, Université Tunis El Manar, Tunis</wicri:regionArea>
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<author><name sortKey="Chakraborti, Sohini" sort="Chakraborti, Sohini" uniqKey="Chakraborti S" first="Sohini" last="Chakraborti">Sohini Chakraborti</name>
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<author><name sortKey="Khare, Neha" sort="Khare, Neha" uniqKey="Khare N" first="Neha" last="Khare">Neha Khare</name>
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<country xml:lang="fr">Inde</country>
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<wicri:noRegion>Haryana</wicri:noRegion>
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<author><name sortKey="Das, Sumana" sort="Das, Sumana" uniqKey="Das S" first="Sumana" last="Das">Sumana Das</name>
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<country xml:lang="fr">Inde</country>
<wicri:regionArea>Department of Molecular Reproduction, Development and Genetics, Biological Sciences Building, Indian Institute of Science, Bangalore</wicri:regionArea>
<wicri:noRegion>Bangalore</wicri:noRegion>
</affiliation>
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<author><name sortKey="Priya Gosain, Tannu" sort="Priya Gosain, Tannu" uniqKey="Priya Gosain T" first="Tannu" last="Priya Gosain">Tannu Priya Gosain</name>
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<country xml:lang="fr">Inde</country>
<wicri:regionArea>Tuberculosis Research Laboratory, Vaccine and Infectious Disease Research Centre, Translational Health Science and Technology Institute, NCR Biotech Science Cluster, Faridabad, Haryana</wicri:regionArea>
<wicri:noRegion>Haryana</wicri:noRegion>
</affiliation>
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<author><name sortKey="Behura, Assirbad" sort="Behura, Assirbad" uniqKey="Behura A" first="Assirbad" last="Behura">Assirbad Behura</name>
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<country xml:lang="fr">Inde</country>
<wicri:regionArea>Laboratory of Mycobacterial Immunology, Department of Life Science, National Institute of Technology, Rourkela, Odisha</wicri:regionArea>
<wicri:noRegion>Odisha</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Meena, Chhuttan Lal" sort="Meena, Chhuttan Lal" uniqKey="Meena C" first="Chhuttan Lal" last="Meena">Chhuttan Lal Meena</name>
<affiliation wicri:level="1"><nlm:affiliation>Drug Discovery Research Centre, Translational Health Science and Technology Institute, Faridabad, Haryana, India.</nlm:affiliation>
<country xml:lang="fr">Inde</country>
<wicri:regionArea>Drug Discovery Research Centre, Translational Health Science and Technology Institute, Faridabad, Haryana</wicri:regionArea>
<wicri:noRegion>Haryana</wicri:noRegion>
</affiliation>
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<author><name sortKey="Dhiman, Rohan" sort="Dhiman, Rohan" uniqKey="Dhiman R" first="Rohan" last="Dhiman">Rohan Dhiman</name>
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<country xml:lang="fr">Inde</country>
<wicri:regionArea>Laboratory of Mycobacterial Immunology, Department of Life Science, National Institute of Technology, Rourkela, Odisha</wicri:regionArea>
<wicri:noRegion>Odisha</wicri:noRegion>
</affiliation>
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<author><name sortKey="Essafi, Makram" sort="Essafi, Makram" uniqKey="Essafi M" first="Makram" last="Essafi">Makram Essafi</name>
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<country xml:lang="fr">Tunisie</country>
<wicri:regionArea>Institut Pasteur de Tunis, LTCII, LR11 IPT02, Université Tunis El Manar, Tunis</wicri:regionArea>
<placeName><settlement type="city">Tunis</settlement>
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<author><name sortKey="Bajaj, Avinash" sort="Bajaj, Avinash" uniqKey="Bajaj A" first="Avinash" last="Bajaj">Avinash Bajaj</name>
<affiliation wicri:level="1"><nlm:affiliation>Laboratory of Nanotechnology and Chemical Biology, Regional Centre for Biotechnology, Faridabad, Haryana, India.</nlm:affiliation>
<country xml:lang="fr">Inde</country>
<wicri:regionArea>Laboratory of Nanotechnology and Chemical Biology, Regional Centre for Biotechnology, Faridabad, Haryana</wicri:regionArea>
<wicri:noRegion>Haryana</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Saini, Deepak Kumar" sort="Saini, Deepak Kumar" uniqKey="Saini D" first="Deepak Kumar" last="Saini">Deepak Kumar Saini</name>
<affiliation wicri:level="1"><nlm:affiliation>Department of Molecular Reproduction, Development and Genetics, Biological Sciences Building, Indian Institute of Science, Bangalore, India.</nlm:affiliation>
<country xml:lang="fr">Inde</country>
<wicri:regionArea>Department of Molecular Reproduction, Development and Genetics, Biological Sciences Building, Indian Institute of Science, Bangalore</wicri:regionArea>
<wicri:noRegion>Bangalore</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Srinivasan, Narayanaswamy" sort="Srinivasan, Narayanaswamy" uniqKey="Srinivasan N" first="Narayanaswamy" last="Srinivasan">Narayanaswamy Srinivasan</name>
<affiliation wicri:level="1"><nlm:affiliation>Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India.</nlm:affiliation>
<country xml:lang="fr">Inde</country>
<wicri:regionArea>Molecular Biophysics Unit, Indian Institute of Science, Bangalore</wicri:regionArea>
<wicri:noRegion>Bangalore</wicri:noRegion>
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<author><name sortKey="Mahajan, Dinesh" sort="Mahajan, Dinesh" uniqKey="Mahajan D" first="Dinesh" last="Mahajan">Dinesh Mahajan</name>
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<country xml:lang="fr">Inde</country>
<wicri:regionArea>Drug Discovery Research Centre, Translational Health Science and Technology Institute, Faridabad, Haryana</wicri:regionArea>
<wicri:noRegion>Haryana</wicri:noRegion>
</affiliation>
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<author><name sortKey="Singh, Ramandeep" sort="Singh, Ramandeep" uniqKey="Singh R" first="Ramandeep" last="Singh">Ramandeep Singh</name>
<affiliation wicri:level="1"><nlm:affiliation>Tuberculosis Research Laboratory, Vaccine and Infectious Disease Research Centre, Translational Health Science and Technology Institute, NCR Biotech Science Cluster, Faridabad, Haryana, India ramandeep@thsti.res.in.</nlm:affiliation>
<country wicri:rule="url">Inde</country>
<wicri:regionArea>Tuberculosis Research Laboratory, Vaccine and Infectious Disease Research Centre, Translational Health Science and Technology Institute, NCR Biotech Science Cluster, Faridabad, Haryana</wicri:regionArea>
<wicri:noRegion>Haryana</wicri:noRegion>
</affiliation>
</author>
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<series><title level="j">Antimicrobial agents and chemotherapy</title>
<idno type="eISSN">1098-6596</idno>
<imprint><date when="2019" type="published">2019</date>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Antitubercular Agents (chemistry)</term>
<term>Antitubercular Agents (pharmacology)</term>
<term>Apoptosis Regulatory Proteins (agonists)</term>
<term>Apoptosis Regulatory Proteins (genetics)</term>
<term>Apoptosis Regulatory Proteins (metabolism)</term>
<term>Bacterial Proteins (antagonists & inhibitors)</term>
<term>Bacterial Proteins (chemistry)</term>
<term>Bacterial Proteins (genetics)</term>
<term>Bacterial Proteins (metabolism)</term>
<term>Binding Sites (MeSH)</term>
<term>Gene Expression Regulation (MeSH)</term>
<term>High-Throughput Screening Assays (MeSH)</term>
<term>Host-Pathogen Interactions (MeSH)</term>
<term>Macrophages (metabolism)</term>
<term>Macrophages (microbiology)</term>
<term>Microbial Sensitivity Tests (MeSH)</term>
<term>Molecular Docking Simulation (MeSH)</term>
<term>Mycobacterium bovis (drug effects)</term>
<term>Mycobacterium bovis (enzymology)</term>
<term>Mycobacterium bovis (genetics)</term>
<term>Mycobacterium bovis (growth & development)</term>
<term>Mycobacterium tuberculosis (drug effects)</term>
<term>Mycobacterium tuberculosis (enzymology)</term>
<term>Mycobacterium tuberculosis (genetics)</term>
<term>Mycobacterium tuberculosis (growth & development)</term>
<term>Nitroso Compounds (chemistry)</term>
<term>Nitroso Compounds (pharmacology)</term>
<term>Protein Binding (MeSH)</term>
<term>Protein Interaction Domains and Motifs (MeSH)</term>
<term>Protein Kinase C (antagonists & inhibitors)</term>
<term>Protein Kinase C (chemistry)</term>
<term>Protein Kinase C (genetics)</term>
<term>Protein Kinase C (metabolism)</term>
<term>Protein Kinase Inhibitors (chemistry)</term>
<term>Protein Kinase Inhibitors (pharmacology)</term>
<term>Protein Structure, Secondary (MeSH)</term>
<term>Protein-Serine-Threonine Kinases (antagonists & inhibitors)</term>
<term>Protein-Serine-Threonine Kinases (chemistry)</term>
<term>Protein-Serine-Threonine Kinases (genetics)</term>
<term>Protein-Serine-Threonine Kinases (metabolism)</term>
<term>Pyrimidines (chemistry)</term>
<term>Pyrimidines (pharmacology)</term>
<term>Small Molecule Libraries (chemistry)</term>
<term>Small Molecule Libraries (pharmacology)</term>
</keywords>
<keywords scheme="KwdFr" xml:lang="fr"><term>Antituberculeux (composition chimique)</term>
<term>Antituberculeux (pharmacologie)</term>
<term>Bibliothèques de petites molécules (composition chimique)</term>
<term>Bibliothèques de petites molécules (pharmacologie)</term>
<term>Composés nitrosés (composition chimique)</term>
<term>Composés nitrosés (pharmacologie)</term>
<term>Inhibiteurs de protéines kinases (composition chimique)</term>
<term>Inhibiteurs de protéines kinases (pharmacologie)</term>
<term>Interactions hôte-pathogène (MeSH)</term>
<term>Liaison aux protéines (MeSH)</term>
<term>Macrophages (microbiologie)</term>
<term>Macrophages (métabolisme)</term>
<term>Motifs et domaines d'intéraction protéique (MeSH)</term>
<term>Mycobacterium bovis (croissance et développement)</term>
<term>Mycobacterium bovis (effets des médicaments et des substances chimiques)</term>
<term>Mycobacterium bovis (enzymologie)</term>
<term>Mycobacterium bovis (génétique)</term>
<term>Mycobacterium tuberculosis (croissance et développement)</term>
<term>Mycobacterium tuberculosis (effets des médicaments et des substances chimiques)</term>
<term>Mycobacterium tuberculosis (enzymologie)</term>
<term>Mycobacterium tuberculosis (génétique)</term>
<term>Protein-Serine-Threonine Kinases (antagonistes et inhibiteurs)</term>
<term>Protein-Serine-Threonine Kinases (composition chimique)</term>
<term>Protein-Serine-Threonine Kinases (génétique)</term>
<term>Protein-Serine-Threonine Kinases (métabolisme)</term>
<term>Protéine kinase C (antagonistes et inhibiteurs)</term>
<term>Protéine kinase C (composition chimique)</term>
<term>Protéine kinase C (génétique)</term>
<term>Protéine kinase C (métabolisme)</term>
<term>Protéines bactériennes (antagonistes et inhibiteurs)</term>
<term>Protéines bactériennes (composition chimique)</term>
<term>Protéines bactériennes (génétique)</term>
<term>Protéines bactériennes (métabolisme)</term>
<term>Protéines régulatrices de l'apoptose (agonistes)</term>
<term>Protéines régulatrices de l'apoptose (génétique)</term>
<term>Protéines régulatrices de l'apoptose (métabolisme)</term>
<term>Pyrimidines (composition chimique)</term>
<term>Pyrimidines (pharmacologie)</term>
<term>Régulation de l'expression des gènes (MeSH)</term>
<term>Simulation de docking moléculaire (MeSH)</term>
<term>Sites de fixation (MeSH)</term>
<term>Structure secondaire des protéines (MeSH)</term>
<term>Tests de criblage à haut débit (MeSH)</term>
<term>Tests de sensibilité microbienne (MeSH)</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="agonists" xml:lang="en"><term>Apoptosis Regulatory Proteins</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>Bacterial Proteins</term>
<term>Protein Kinase C</term>
<term>Protein-Serine-Threonine Kinases</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Antitubercular Agents</term>
<term>Bacterial Proteins</term>
<term>Nitroso Compounds</term>
<term>Protein Kinase C</term>
<term>Protein Kinase Inhibitors</term>
<term>Protein-Serine-Threonine Kinases</term>
<term>Pyrimidines</term>
<term>Small Molecule Libraries</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="genetics" xml:lang="en"><term>Apoptosis Regulatory Proteins</term>
<term>Bacterial Proteins</term>
<term>Protein Kinase C</term>
<term>Protein-Serine-Threonine Kinases</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Apoptosis Regulatory Proteins</term>
<term>Bacterial Proteins</term>
<term>Protein Kinase C</term>
<term>Protein-Serine-Threonine Kinases</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antitubercular Agents</term>
<term>Nitroso Compounds</term>
<term>Protein Kinase Inhibitors</term>
<term>Pyrimidines</term>
<term>Small Molecule Libraries</term>
</keywords>
<keywords scheme="MESH" qualifier="agonistes" xml:lang="fr"><term>Protéines régulatrices de l'apoptose</term>
</keywords>
<keywords scheme="MESH" qualifier="antagonistes et inhibiteurs" xml:lang="fr"><term>Protein-Serine-Threonine Kinases</term>
<term>Protéine kinase C</term>
<term>Protéines bactériennes</term>
</keywords>
<keywords scheme="MESH" qualifier="composition chimique" xml:lang="fr"><term>Antituberculeux</term>
<term>Bibliothèques de petites molécules</term>
<term>Composés nitrosés</term>
<term>Inhibiteurs de protéines kinases</term>
<term>Protein-Serine-Threonine Kinases</term>
<term>Protéine kinase C</term>
<term>Protéines bactériennes</term>
<term>Pyrimidines</term>
</keywords>
<keywords scheme="MESH" qualifier="croissance et développement" xml:lang="fr"><term>Mycobacterium bovis</term>
<term>Mycobacterium tuberculosis</term>
</keywords>
<keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Mycobacterium bovis</term>
<term>Mycobacterium tuberculosis</term>
</keywords>
<keywords scheme="MESH" qualifier="effets des médicaments et des substances chimiques" xml:lang="fr"><term>Mycobacterium bovis</term>
<term>Mycobacterium tuberculosis</term>
</keywords>
<keywords scheme="MESH" qualifier="enzymologie" xml:lang="fr"><term>Mycobacterium bovis</term>
<term>Mycobacterium tuberculosis</term>
</keywords>
<keywords scheme="MESH" qualifier="enzymology" xml:lang="en"><term>Mycobacterium bovis</term>
<term>Mycobacterium tuberculosis</term>
</keywords>
<keywords scheme="MESH" qualifier="genetics" xml:lang="en"><term>Mycobacterium bovis</term>
<term>Mycobacterium tuberculosis</term>
</keywords>
<keywords scheme="MESH" qualifier="growth & development" xml:lang="en"><term>Mycobacterium bovis</term>
<term>Mycobacterium tuberculosis</term>
</keywords>
<keywords scheme="MESH" qualifier="génétique" xml:lang="fr"><term>Mycobacterium bovis</term>
<term>Mycobacterium tuberculosis</term>
<term>Protein-Serine-Threonine Kinases</term>
<term>Protéine kinase C</term>
<term>Protéines bactériennes</term>
<term>Protéines régulatrices de l'apoptose</term>
</keywords>
<keywords scheme="MESH" qualifier="metabolism" xml:lang="en"><term>Macrophages</term>
</keywords>
<keywords scheme="MESH" qualifier="microbiologie" xml:lang="fr"><term>Macrophages</term>
</keywords>
<keywords scheme="MESH" qualifier="microbiology" xml:lang="en"><term>Macrophages</term>
</keywords>
<keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Macrophages</term>
<term>Protein-Serine-Threonine Kinases</term>
<term>Protéine kinase C</term>
<term>Protéines bactériennes</term>
<term>Protéines régulatrices de l'apoptose</term>
</keywords>
<keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antituberculeux</term>
<term>Bibliothèques de petites molécules</term>
<term>Composés nitrosés</term>
<term>Inhibiteurs de protéines kinases</term>
<term>Pyrimidines</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Binding Sites</term>
<term>Gene Expression Regulation</term>
<term>High-Throughput Screening Assays</term>
<term>Host-Pathogen Interactions</term>
<term>Microbial Sensitivity Tests</term>
<term>Molecular Docking Simulation</term>
<term>Protein Binding</term>
<term>Protein Interaction Domains and Motifs</term>
<term>Protein Structure, Secondary</term>
</keywords>
<keywords scheme="MESH" xml:lang="fr"><term>Interactions hôte-pathogène</term>
<term>Liaison aux protéines</term>
<term>Motifs et domaines d'intéraction protéique</term>
<term>Régulation de l'expression des gènes</term>
<term>Simulation de docking moléculaire</term>
<term>Sites de fixation</term>
<term>Structure secondaire des protéines</term>
<term>Tests de criblage à haut débit</term>
<term>Tests de sensibilité microbienne</term>
</keywords>
</textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">Tuberculosis (TB) is a global health concern, and this situation has further worsened due to the emergence of drug-resistant strains and the failure of BCG vaccine to impart protection. There is an imperative need to develop highly sensitive, specific diagnostic tools, novel therapeutics, and vaccines for the eradication of TB. In the present study, a chemical screen of a pharmacologically active compound library was performed to identify antimycobacterial compounds. The phenotypic screen identified a few novel small-molecule inhibitors, including NU-6027, a known CDK-2 inhibitor. We demonstrate that NU-6027 inhibits <i>Mycobacterium bovis</i>
 BCG growth <i>in vitro</i>
 and also displayed cross-reactivity with <i>Mycobacterium tuberculosis</i>
 protein kinase D (PknD) and protein kinase G (PknG). Comparative structural and sequence analysis along with docking simulation suggest that the unique binding site stereochemistry of PknG and PknD accommodates NU-6027 more favorably than other <i>M. tuberculosis</i>
 Ser/Thr protein kinases. Further, we also show that NU-6027 treatment induces the expression of proapoptotic genes in macrophages. Finally, we demonstrate that NU-6027 inhibits <i>M. tuberculosis</i>
 growth in both macrophage and mouse tissues. Taken together, these results indicate that NU-6027 can be optimized further for the development of antimycobacterial agents.</div>
</front>
</TEI>
<pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">31285226</PMID>
<DateCompleted><Year>2020</Year>
<Month>07</Month>
<Day>03</Day>
</DateCompleted>
<DateRevised><Year>2020</Year>
<Month>07</Month>
<Day>03</Day>
</DateRevised>
<Article PubModel="Electronic-Print"><Journal><ISSN IssnType="Electronic">1098-6596</ISSN>
<JournalIssue CitedMedium="Internet"><Volume>63</Volume>
<Issue>9</Issue>
<PubDate><Year>2019</Year>
<Month>09</Month>
</PubDate>
</JournalIssue>
<Title>Antimicrobial agents and chemotherapy</Title>
<ISOAbbreviation>Antimicrob Agents Chemother</ISOAbbreviation>
</Journal>
<ArticleTitle>NU-6027 Inhibits Growth of Mycobacterium tuberculosis by Targeting Protein Kinase D and Protein Kinase G.</ArticleTitle>
<ELocationID EIdType="pii" ValidYN="Y">e00996-19</ELocationID>
<ELocationID EIdType="doi" ValidYN="Y">10.1128/AAC.00996-19</ELocationID>
<Abstract><AbstractText>Tuberculosis (TB) is a global health concern, and this situation has further worsened due to the emergence of drug-resistant strains and the failure of BCG vaccine to impart protection. There is an imperative need to develop highly sensitive, specific diagnostic tools, novel therapeutics, and vaccines for the eradication of TB. In the present study, a chemical screen of a pharmacologically active compound library was performed to identify antimycobacterial compounds. The phenotypic screen identified a few novel small-molecule inhibitors, including NU-6027, a known CDK-2 inhibitor. We demonstrate that NU-6027 inhibits <i>Mycobacterium bovis</i>
 BCG growth <i>in vitro</i>
 and also displayed cross-reactivity with <i>Mycobacterium tuberculosis</i>
 protein kinase D (PknD) and protein kinase G (PknG). Comparative structural and sequence analysis along with docking simulation suggest that the unique binding site stereochemistry of PknG and PknD accommodates NU-6027 more favorably than other <i>M. tuberculosis</i>
 Ser/Thr protein kinases. Further, we also show that NU-6027 treatment induces the expression of proapoptotic genes in macrophages. Finally, we demonstrate that NU-6027 inhibits <i>M. tuberculosis</i>
 growth in both macrophage and mouse tissues. Taken together, these results indicate that NU-6027 can be optimized further for the development of antimycobacterial agents.</AbstractText>
<CopyrightInformation>Copyright © 2019 American Society for Microbiology.</CopyrightInformation>
</Abstract>
<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Kidwai</LastName>
<ForeName>Saqib</ForeName>
<Initials>S</Initials>
<AffiliationInfo><Affiliation>Tuberculosis Research Laboratory, Vaccine and Infectious Disease Research Centre, Translational Health Science and Technology Institute, NCR Biotech Science Cluster, Faridabad, Haryana, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Bouzeyen</LastName>
<ForeName>Rania</ForeName>
<Initials>R</Initials>
<AffiliationInfo><Affiliation>Institut Pasteur de Tunis, LTCII, LR11 IPT02, Université Tunis El Manar, Tunis, Tunisia.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y" EqualContrib="Y"><LastName>Chakraborti</LastName>
<ForeName>Sohini</ForeName>
<Initials>S</Initials>
<AffiliationInfo><Affiliation>Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y" EqualContrib="Y"><LastName>Khare</LastName>
<ForeName>Neha</ForeName>
<Initials>N</Initials>
<AffiliationInfo><Affiliation>Laboratory of Nanotechnology and Chemical Biology, Regional Centre for Biotechnology, Faridabad, Haryana, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y" EqualContrib="Y"><LastName>Das</LastName>
<ForeName>Sumana</ForeName>
<Initials>S</Initials>
<AffiliationInfo><Affiliation>Department of Molecular Reproduction, Development and Genetics, Biological Sciences Building, Indian Institute of Science, Bangalore, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Priya Gosain</LastName>
<ForeName>Tannu</ForeName>
<Initials>T</Initials>
<AffiliationInfo><Affiliation>Tuberculosis Research Laboratory, Vaccine and Infectious Disease Research Centre, Translational Health Science and Technology Institute, NCR Biotech Science Cluster, Faridabad, Haryana, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Behura</LastName>
<ForeName>Assirbad</ForeName>
<Initials>A</Initials>
<AffiliationInfo><Affiliation>Laboratory of Mycobacterial Immunology, Department of Life Science, National Institute of Technology, Rourkela, Odisha, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Meena</LastName>
<ForeName>Chhuttan Lal</ForeName>
<Initials>CL</Initials>
<AffiliationInfo><Affiliation>Drug Discovery Research Centre, Translational Health Science and Technology Institute, Faridabad, Haryana, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Dhiman</LastName>
<ForeName>Rohan</ForeName>
<Initials>R</Initials>
<AffiliationInfo><Affiliation>Laboratory of Mycobacterial Immunology, Department of Life Science, National Institute of Technology, Rourkela, Odisha, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Essafi</LastName>
<ForeName>Makram</ForeName>
<Initials>M</Initials>
<AffiliationInfo><Affiliation>Institut Pasteur de Tunis, LTCII, LR11 IPT02, Université Tunis El Manar, Tunis, Tunisia.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Bajaj</LastName>
<ForeName>Avinash</ForeName>
<Initials>A</Initials>
<AffiliationInfo><Affiliation>Laboratory of Nanotechnology and Chemical Biology, Regional Centre for Biotechnology, Faridabad, Haryana, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Saini</LastName>
<ForeName>Deepak Kumar</ForeName>
<Initials>DK</Initials>
<AffiliationInfo><Affiliation>Department of Molecular Reproduction, Development and Genetics, Biological Sciences Building, Indian Institute of Science, Bangalore, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Srinivasan</LastName>
<ForeName>Narayanaswamy</ForeName>
<Initials>N</Initials>
<AffiliationInfo><Affiliation>Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Mahajan</LastName>
<ForeName>Dinesh</ForeName>
<Initials>D</Initials>
<AffiliationInfo><Affiliation>Drug Discovery Research Centre, Translational Health Science and Technology Institute, Faridabad, Haryana, India.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Singh</LastName>
<ForeName>Ramandeep</ForeName>
<Initials>R</Initials>
<AffiliationInfo><Affiliation>Tuberculosis Research Laboratory, Vaccine and Infectious Disease Research Centre, Translational Health Science and Technology Institute, NCR Biotech Science Cluster, Faridabad, Haryana, India ramandeep@thsti.res.in.</Affiliation>
</AffiliationInfo>
</Author>
</AuthorList>
<Language>eng</Language>
<PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType>
<PublicationType UI="D013485">Research Support, Non-U.S. Gov't</PublicationType>
</PublicationTypeList>
<ArticleDate DateType="Electronic"><Year>2019</Year>
<Month>08</Month>
<Day>23</Day>
</ArticleDate>
</Article>
<MedlineJournalInfo><Country>United States</Country>
<MedlineTA>Antimicrob Agents Chemother</MedlineTA>
<NlmUniqueID>0315061</NlmUniqueID>
<ISSNLinking>0066-4804</ISSNLinking>
</MedlineJournalInfo>
<ChemicalList><Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="C475622">4-cyclohexylmethoxy-5-nitrosopyrimidine-2,6-diamine</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D000995">Antitubercular Agents</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D051017">Apoptosis Regulatory Proteins</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D001426">Bacterial Proteins</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D009603">Nitroso Compounds</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D047428">Protein Kinase Inhibitors</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D011743">Pyrimidines</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D054852">Small Molecule Libraries</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>EC 2.7.10.-</RegistryNumber>
<NameOfSubstance UI="C089212">protein kinase D</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>EC 2.7.11.1</RegistryNumber>
<NameOfSubstance UI="D017346">Protein-Serine-Threonine Kinases</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>EC 2.7.11.1</RegistryNumber>
<NameOfSubstance UI="C000605609">protein kinase G, Mycobacterium tuberculosis</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>EC 2.7.11.13</RegistryNumber>
<NameOfSubstance UI="D011493">Protein Kinase C</NameOfSubstance>
</Chemical>
</ChemicalList>
<CitationSubset>IM</CitationSubset>
<MeshHeadingList><MeshHeading><DescriptorName UI="D000995" MajorTopicYN="N">Antitubercular Agents</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="Y">pharmacology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D051017" MajorTopicYN="N">Apoptosis Regulatory Proteins</DescriptorName>
<QualifierName UI="Q000819" MajorTopicYN="N">agonists</QualifierName>
<QualifierName UI="Q000235" MajorTopicYN="N">genetics</QualifierName>
<QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D001426" MajorTopicYN="N">Bacterial Proteins</DescriptorName>
<QualifierName UI="Q000037" MajorTopicYN="Y">antagonists & inhibitors</QualifierName>
<QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName>
<QualifierName UI="Q000235" MajorTopicYN="N">genetics</QualifierName>
<QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D001665" MajorTopicYN="N">Binding Sites</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D005786" MajorTopicYN="N">Gene Expression Regulation</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D057166" MajorTopicYN="N">High-Throughput Screening Assays</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D054884" MajorTopicYN="N">Host-Pathogen Interactions</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D008264" MajorTopicYN="N">Macrophages</DescriptorName>
<QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName>
<QualifierName UI="Q000382" MajorTopicYN="N">microbiology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D008826" MajorTopicYN="N">Microbial Sensitivity Tests</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D062105" MajorTopicYN="N">Molecular Docking Simulation</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D009163" MajorTopicYN="N">Mycobacterium bovis</DescriptorName>
<QualifierName UI="Q000187" MajorTopicYN="Y">drug effects</QualifierName>
<QualifierName UI="Q000201" MajorTopicYN="N">enzymology</QualifierName>
<QualifierName UI="Q000235" MajorTopicYN="N">genetics</QualifierName>
<QualifierName UI="Q000254" MajorTopicYN="N">growth & development</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D009169" MajorTopicYN="N">Mycobacterium tuberculosis</DescriptorName>
<QualifierName UI="Q000187" MajorTopicYN="Y">drug effects</QualifierName>
<QualifierName UI="Q000201" MajorTopicYN="N">enzymology</QualifierName>
<QualifierName UI="Q000235" MajorTopicYN="N">genetics</QualifierName>
<QualifierName UI="Q000254" MajorTopicYN="N">growth & development</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D009603" MajorTopicYN="N">Nitroso Compounds</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="Y">pharmacology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D011485" MajorTopicYN="N">Protein Binding</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D054730" MajorTopicYN="N">Protein Interaction Domains and Motifs</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D011493" MajorTopicYN="N">Protein Kinase C</DescriptorName>
<QualifierName UI="Q000037" MajorTopicYN="Y">antagonists & inhibitors</QualifierName>
<QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName>
<QualifierName UI="Q000235" MajorTopicYN="N">genetics</QualifierName>
<QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D047428" MajorTopicYN="N">Protein Kinase Inhibitors</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="N">pharmacology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D017433" MajorTopicYN="N">Protein Structure, Secondary</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D017346" MajorTopicYN="N">Protein-Serine-Threonine Kinases</DescriptorName>
<QualifierName UI="Q000037" MajorTopicYN="Y">antagonists & inhibitors</QualifierName>
<QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName>
<QualifierName UI="Q000235" MajorTopicYN="N">genetics</QualifierName>
<QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D011743" MajorTopicYN="N">Pyrimidines</DescriptorName>
<QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="Y">pharmacology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D054852" MajorTopicYN="N">Small Molecule Libraries</DescriptorName>
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NU-6027 Inhibits Growth of Mycobacterium tuberculosis by Targeting Protein Kinase D and Protein Kinase G.

NU-6027 Inhibits Growth of Mycobacterium tuberculosis by Targeting Protein Kinase D and Protein Kinase G.

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