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QSAR of caffeines by similarity cluster prediction

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Harsa T., Harsa A., Szefler B.
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issue 3
365-376
EN
A novel QSAR approach based on correlation weighting and alignment over a hypermolecule that mimics the investigated correlational space was performed on a set of 40 caffeines downloaded from the PubChem database. The best models describing log P and LD50 values of this set of caffeine derivatives were validated against the external test set and in a new predictive model by using clusters of similarity.
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Design of an amperometric xanthine biosensor based on a graphite transducer patterned with noble metal microparticles

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Dodevska T., Horozova E., Dimcheva N.
Open Chemistry
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2010
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vol. 8
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issue 1
19-27
EN
A mesoporous graphite material micro-structured with palladium-platinum deposits (mixed in the ratio of 70:30% Pd:Pt) has been used as a cost-effective electrode material for designing an amperometric biosensor for xanthine. The here reported biosensor shows significantly improved operational parameters as compared to previously published results. At a constant applied potential of −0.05 V (vs. Ag/AgCl) it is distinguished with enhanced selectivity of the determination: at the working potential the current from the electrochemical transformation of various electrochemically active substances usually attending biological fluids (incl. uric acid, L-ascorbic acid, glutathione and paracetamol) has been eliminated. The effect of both the temperature and buffer composition on the analytical performance of the sensor has been investigated. Under optimal operational conditions (25°C, −0.05 V vs. Ag/AgCl, phosphate buffer, pH 8.4), the following have been defined for the biosensor: sensitivity 0.39 µA µM−1, strict linearity of the response up to xanthine concentration 70 µM, detection limit of 1.5 µM (S/N=3) and a response time of at most 60 s. [...]
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