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Synthesis, antimycobacterial activity evaluation, and QSAR studies of chalcone derivatives
Ponnurengan Malliappan Sivakumar,
Published in
2007
PMID: 17276682
Volume: 17
   
Issue: 6
Pages: 1695 - 1700
Abstract
In order to develop relatively small molecules as antimycobacterial agents, twenty-five chalcones were synthesized, their activity was evaluated, and quantitative structure-activity relationship (QSAR) was developed. The synthesis was based on the Claisen-Schimdt scheme and the resultant compounds were tested for antitubercular activity by luciferase reporter phage (LRP) assay. Compound C24 was found to be the most active (∼99%) in this series based on the percentage reduction in Relative Light Units at both 50 and 100 μg/ml levels, followed by compound C21. Four compounds at the 50 μg/ml and eight compounds at the 100 μg/ml showed activity above 90% level. QSAR model was developed between activity and spatial, topological, and ADME descriptors for the 50 μg/ml data. The statistical measures such as r, r2, q2, and F values obtained for the training set were in acceptable range and hence this relationship was used for the test set. The predictive ability of the model is satisfactory (q2 = 0.56) and it can be used for designing similar group of compounds. © 2007 Elsevier Ltd. All rights reserved.
About the journal
JournalBioorganic and Medicinal Chemistry Letters
ISSN0960894X
Open AccessNo
Concepts (30)
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    ANTIMYCOBACTERIAL AGENT
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    Chalcone derivative
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    Antibacterial activity
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    Article
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    Assay
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    Drug screening
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    Drug synthesis
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    Hydrogen bond
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    Hydrophobicity
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    Lipophilicity
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    Mycobacterium tuberculosis
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    Nonhuman
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    Quantitative structure activity relation
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    Quantum mechanics
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    Substitution reaction
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    Thermodynamics
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    Aldehydes
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    Anti-bacterial agents
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    Artificial intelligence
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    Bacteriophages
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    Chalcones
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    Chemistry, physical
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    Computer simulation
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    GENES, REPORTER
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    Indicators and reagents
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    LUCIFERASES
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    Microbial sensitivity tests
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    Mycobacterium
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    Physicochemical phenomena
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    QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP