Header menu link for other important links
X
2D QSAR analysis of substituted quinoxalines for their antitubercular and antileptospiral activities
Published in Bentham Science Publishers B.V.
2019
PMID: 30317999
Volume: 15
   
Issue: 2
Pages: 182 - 192
Abstract
Background: The Quantitative structure activity relationship for thirty two novel substituted quinoxalines was performed for their antitubercular (Mycobacterium tuberculosis H37Rv) and antileptospiral (Leptospirainterrogans) activities. The quinoxalines were substituted with azetidinones, thiazolidinones and fluoroquinolones. Several compounds exhibited good activity against both the infections and they all possess fluoroquinolone moiety with the quinoxaline. Methods: The models developed showed good linear relationship (r2 = 0.71-0.88), with an internal predictive ability (q2> 0.61) and good external predictive ability (pred_r2>0.71). The compounds were separated into a training set on which regression was performed and a test set on which the predictive ability of the model was tested. Other statistical parameters including Ro2, Ro’2, k, k’ and Z-score were in the acceptable range. Results and Conclusion: The descriptors obtained explained the necessity of spatial orientation of atoms including branching and adjacency, presence of electronegative groups, balance between lipophilic elements and their binding strengths. © 2019 Bentham Science Publishers.
About the journal
JournalCurrent Computer-Aided Drug Design
PublisherBentham Science Publishers B.V.
ISSN15734099
Open AccessNo
Concepts (40)
  •  related image
    AZETIDINONE
  •  related image
    Quinolone derivative
  •  related image
    Quinoxaline
  •  related image
    THIAZOLIDINONE
  •  related image
    Unclassified drug
  •  related image
    Ligand
  •  related image
    Quinoxaline derivative
  •  related image
    Tuberculostatic agent
  •  related image
    Algorithm
  •  related image
    Article
  •  related image
    Binding affinity
  •  related image
    Bioassay
  •  related image
    Chemical structure
  •  related image
    Drug synthesis
  •  related image
    Geometry
  •  related image
    IC50
  •  related image
    Leptospirosis
  •  related image
    MICROPLATEALAMAR BLUE ASSAY
  •  related image
    Minimum inhibitory concentration
  •  related image
    Molecular docking
  •  related image
    Molecular interaction
  •  related image
    Molecular mechanics
  •  related image
    Prediction
  •  related image
    Quantitative structure activity relation
  •  related image
    Spatial orientation
  •  related image
    Structure analysis
  •  related image
    Training
  •  related image
    Tuberculosis
  •  related image
    TWO DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP
  •  related image
    Validation process
  •  related image
    Chemistry
  •  related image
    Drug design
  •  related image
    Drug effect
  •  related image
    Molecular model
  •  related image
    Mycobacterium tuberculosis
  •  related image
    ANTITUBERCULAR AGENTS
  •  related image
    Ligands
  •  related image
    Models, molecular
  •  related image
    QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP
  •  related image
    Quinoxalines