Chemometrical analysis of computed QSAR parameters and their use in biological activity prediction
-
Peter Nemeček
,
Tatiana Ďurčeková
Abstract
This study gives a quantitative structure-activity relationship (QSAR) correlation of the 72 N-benzylsalicylamide derivatives properties with their antimycobacterial activity. The antimycobacterial activity was measured as the minimal inhibition concentration (MIC) determined for four strains of mycobacterium (M. avium, M. kansasii, M. kansasii clin.-clinically isolated form, and M. tuberculosis) after 14 days and after 21 days of cultivation. The objective was to identify the factors most closely defining biological activity of N-benzylsalicylamides, in order to enable QSAR prediction of new derivatives with high antimycobacterial activity. Optimal properties for the QSAR analysis were selected from several physicochemical properties, including lipophilicity parameter log P, molecular mass M, molar refraction MR, NMR chemical shifts, polarizability, etc. Many of the considered properties are different from those typically used in traditional QSAR. Selection of the most important properties was performed by one-way Analysis of Variance (ANOVA) and correlation analysis using the significance coefficients and the correlation coefficients, respectively. The chosen variables were further used in artificial neural networks (ANN) for predicting biological activity in the form of-log(MIC).
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© 2008 Institute of Chemistry, Slovak Academy of Sciences
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Articles in the same Issue
- Polymer interfaces used in electrochemical DNA-based biosensors
- Integration of biomass drying with combustion/gasification technologies and minimization of emissions of organic compounds
- Application of hydrocolloids as baking improvers
- Simultaneous determination of 118 pesticide residues in Chinese teas by gas chromatography-mass spectrometry
- Modifications of spectrophotometric methods for total phosphorus determination in meat samples
- Modification and characterization of montmorillonite fillers used in composites with vulcanized natural rubber
- A new approach to nickel electrolytic colouring of anodised aluminium
- Solvent-free synthesis and properties of carboxymethyl starch fatty acid ester derivatives
- Reduction of silver nitrate by polyaniline nanotubes to produce silver-polyaniline composites
- Chemometrical analysis of computed QSAR parameters and their use in biological activity prediction
- Mild and efficient conversion of trifluoromethylarenes into tribromomethylarenes using boron tribromide
- 1,3-Dibromo-5,5-dimethylhydantoin as a useful reagent for efficient synthesis of 3,4-dihydropyrimidin-2-(1H)-ones under solvent-free conditions
- A new xanthone from the roots of Securidaca inappendiculata
