QSAR study of 2,4-disubstituted phenoxyacetic acid derivatives as a CRTh2 receptor antagonists
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Abhishek Jain
,
Veerasamy Ravichandran
Abstract
In pursuit of better CRTh2 receptor antagonist agents, QSAR studies were performed on a series of 2,4-disubstituted phenoxyacetic acid derivatives. Stepwise multiple linear regression analysis was performed to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The best QSAR model was selected; having the correlation coefficient R = 0.904, standard error of estimation SEE = 0.456 and the cross validated squared correlation coefficient Q 2 = 0.739. Predictive ability of the selected model was also confirmed by the leave one out cross validation method and by leave 33 % out Q 2 = 0.688. The QSAR model indicates that the descriptors (logP, SI3, LM, and DVZ) play an important role in the CRTh2 receptor antagonist activities. Results of the present study may be useful in the designing of more potent 2,4-disubstituted phenoxyacetic acid derivatives as CRTh2 receptor antagonist agents.
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© 2009 Institute of Chemistry, Slovak Academy of Sciences
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Artikel in diesem Heft
- GC-MS analyses of flower ether extracts of Prunus domestica L. and Prunus padus L. (Rosaceae)
- A novel kinetic-spectrophotometric method for determination of nitrites in water
- Characterization of recombinant antibodies for detection of TNT and its derivatives
- Improvements in the selection of real components forming a substitute mixture for petroleum fractions
- Chemical evaluation of seeded fruit biomass of oil pumpkin (Cucurbita pepo L. var. Styriaca)
- Application of 31P NMR for added polyphosphate determination in pork meat
- Estimation of composition, coordination model, and stability constant of some metal/phosphate complexes using spectral and potentiometric measurements
- Synthesis, characterization, and anti-tumor activities of some transition metal(II) complexes with podophyllic acid hydrazide
- Artificial neural network prediction of steric hindrance parameter of polymers
- Immobilization of porphyrins in poly(hydroxymethylsiloxane)
- Preparation and characterization of porous cordierite for potential use in cellular ceramics
- Characterization of NiFe2O4 nanoparticles synthesized by various methods
- QSAR analysis of 1,3-diaryl-2-propen-1-ones and their indole analogs for designing potent antibacterial agents
- QSAR study of 2,4-disubstituted phenoxyacetic acid derivatives as a CRTh2 receptor antagonists
- Comparison of isothermal and non-isothermal chemiluminescence and differential scanning calorimetry experiments with benzoyl peroxide
- Wettability of plasma-polymerized vinyltriethoxysilane film
- A spectrofluorimetric method for the determination of acitretin in pharmaceuticals
- Fatty acid profile of Trichosanthes kirilowii Maxim. seed oil
- Determination of the enthalpy of fusion of K3TaO2F4 and KTaF6
