Substituted xanthones as antimycobacterial agents. Part 3 : QSAR investigations

Quantitative Structure Activity-Relationships between the antituberculous activity of a series of 61 substituted xanthones and their 13C NMR chemical shifts, lipophilicity, and molar refractivities of the substituents were investigated. In addition to these structural parameters, the test concentrat...

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Bibliographic Details
Published in:Archiv der Pharmazie (Weinheim) 1999-03, Vol.332 (3), p.91-102
Main Authors: SCHAPER, K.-J, PICKERT, M, FRAHM, A. W
Format: Article
Language:English
Subjects:
Antibacterial agents
Antibiotics. Antiinfectious agents. Antiparasitic agents
Antitubercular Agents - chemical synthesis
Antitubercular Agents - pharmacology
Biological and medical sciences
Computer Simulation
Least-Squares Analysis
Magnetic Resonance Spectroscopy
Medical sciences
Microbial Sensitivity Tests
Mycobacterium tuberculosis - drug effects
Neural Networks (Computer)
Pharmacology. Drug treatments
Structure-Activity Relationship
Xanthines - chemical synthesis
Xanthines - pharmacology
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Summary:Quantitative Structure Activity-Relationships between the antituberculous activity of a series of 61 substituted xanthones and their 13C NMR chemical shifts, lipophilicity, and molar refractivities of the substituents were investigated. In addition to these structural parameters, the test concentrations of the compounds were considered because of the varying solubility. While the multiple linear regression-based Adaptive Least Squares analysis revealed only weak correlations between the antituberculous activity classes of the compounds and their physicochemical parameters, significantly better results were obtained by the Artificial Neural Network technique, which describes nonlinear relationships between the activity as dependent and the physicochemical parameters as independent variables.
ISSN:0365-6233
1521-4184
DOI:10.1002/(SICI)1521-4184(19993)332:3<91::AID-ARDP91>3.0.CO;2-D