Prediction of interaction energies of substituted hydrogen-bonded Watson-Crick cytosine:guanine(8X) base pairs.

We investigated the variation in the interaction energy between the Watson-Crick hydrogen-bonded DNA base pairs guanine and cytosine (G(8X):C), where guanine is substituted in the C8 position by 37 different functional groups. Base pairs were optimized at the B3LYP/6-311+G(2d,p) level. A base pair complex containing a more strongly electron-withdrawing group remarkably forms a more stable base pair with C.

QSPR prediction of GC retention indices for nitrogen-containing polycyclic aromatic compounds from heuristically computed molecular descriptors.

Gas chromatographic retention indices of nitrogen-containing polycyclic aromatic compounds (N-PACs) have been predicted by quantitative structure-property relationship (QSPR) analysis based on heuristic method (HM) implemented in CODESSA. In order to indicate the influence of different molecular descriptors on retention indices and well understand the important structural factors affecting the experimental values, three multivariable linear models derived from three groups of different molecular descriptors were built. Moreover, each molecular descriptor in these models was discussed to well understand the relationship between molecular structures and their retention indices.

Electrochemical studies of the interaction of clarithromycin with bovine serum albumin.

The interaction of clarithromycin (CAM) with bovine serum albumin (BSA) was investigated in pH 4.5-8.0 phosphate buffer solutions in which three irreversible reduction waves P(1), P(2) and P(3) of CAM appeared on linear-sweep voltammetry on a static dropping mercury working electrode.

Computational study of substituent effects on the interaction energies of hydrogen-bonded Watson-Crick cytosine: guanine base pairs.

The substituent effects on interaction energies of hydrogen-bonded DNA Watson-Crick base pairs in the gas phase were captured in a model using ab initio descriptors (at the B3LYP/6-311+G(2d,p) level). While forming a noncovalently bonded complex with unsubstituted guanine (G), cytosine (C) carried 42 possible substituents both at the C6 position (C6X:G) and at the C5 position (C5X:G). We rationalize why complexes possessing a more strongly electron-withdrawing group in CX form less stable base pairs.

Classification study of skin sensitizers based on support vector machine and linear discriminant analysis.

The support vector machine (SVM), recently developed from machine learning community, was used to develop a nonlinear binary classification model of skin sensitization for a diverse set of 131 organic compounds. Six descriptors were selected by stepwise forward discriminant analysis (LDA) from a diverse set of molecular descriptors calculated from molecular structures alone. These six descriptors could reflect the mechanic relevance to skin sensitization and were used as inputs of the SVM model.

Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine.

Motivation: Mutagenicity is among the toxicological end points that pose the highest concern. The accelerated pace of drug discovery has heightened the need for efficient prediction methods. Currently, most available tools fall short of the desired degree of accuracy, and can only provide a binary classification.

[The effects of kuijiekang capsule on ulcerative colitis induced by TNBS in rats].

Objective: To evaluate the effects of Kuijiekang Capsule (KJK) on rats colitis induced by TNBS.

Methods: Rats with TNBS/ethanol-induced colitis were used and treated with KJK. The experimental animals were divided into 6 groups: control group, model group, SASP group (0.

Development of migration models for acids in capillary electrophoresis using heuristic and radial basis function neural network methods.

A quantitative structure-mobility relationship (QSMR) was developed for the absolute mobilities of a diverse set of 277 organic and inorganic acids in capillary electrophoresis based on the descriptors calculated from the structure alone. The heuristic method (HM) and the radial basis function neural networks (RBFNN) were utilized to construct the linear and nonlinear prediction models, respectively. The prediction results were in agreement with the experimental values.

Effect of Chinese medicine alpinetin on the structure of human serum albumin.

Alpinetin (7-hydroxy-5-methoxyflavanone), one of the main constituents from the seeds of Alpinia katsumadai Hayata, belongs to flavonoids with its usefulness as antibacterial, anti-inflammatory and other important therapeutic activities of significant potency and low systemic toxicity. In this paper, the interaction of alpinetin to human serum albumin (HSA) has been studied for the first time by spectroscopic method including Fourier transform infrared (FT-IR) spectroscopy, circular dichroism (CD), and UV-absorption spectroscopy in combination with fluorescence quenching study under physiological conditions with drug concentrations of 3.3 x 10(-6)-2.

Study of quantitative structure-mobility relationship of carboxylic and sulphonic acids in capillary electrophoresis.

A quantitative structure-mobility relationship (QSMR) was developed for the absolute mobilities of 115 carboxylic and sulphonic acids in capillary electrophoresis based on the descriptors calculated from the structure alone. The heuristic method (HM) and radial basis function neural networks (RBFNN) were utilized to construct the linear and nonlinear prediction models, respectively. The prediction results were in agreement with the experimental values.

Simultaneous determination of some active ingredients in anti-viral preparations of traditional Chinese medicine by micellar electrokinetic chromatography.

A simple and rapid micellar electrokinetic chromatography method was developed for the simultaneous determination of quercetin, gentiopicrin, forsythin, chlorogenic acid and caffeic acid in anti-viral preparations of traditional Chinese medicine (apTCM). In this method, the effects of buffer pH, concentration of the borax and SDS, organic modifiers, applied voltage and temperature on the separation were tested and discussed. The results showed that the fi ve analytes could be well separated within 11 min under conditions of 40 mM borax (pH 9.

Study on the quantitative relationship between the structures and electrophoretic mobilities of flavonoids in micellar electrokinetic capillary chromatography.

Quantitative structure-mobility relationship (QSMR) models were developed between the structures of flavonoids and their eletrophoretic mobilities in micellar electrokinetic capillary chromatography. Molecular descriptors calculated from structure alone are used to represent molecular structures, moreover, Nt was defined by ourselves. Multiple linear regression and radial basis function neural networks (RBFNNs) are utilized to construct the linear and nonlinear prediction model, respectively.