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Biomedical subjects

Q S Xu

Publications and source records attributed to Q S Xu.

10 recordsLinked to original sources
PubMed2005

Prediction of gastro-intestinal absorption using multivariate adaptive regression splines.

Multivariate adaptive regression splines (MARS) and a derived method two-step MARS (TMARS) were used for modelling the gastro-intestinal absorption of 140 drug-like molecules. The published absorption values for these molecules were used as response variable and calculated molecular descriptors as potential explanatory variables. Both methods were compared and their potential use in quantitative structure-activity relationship (QSAR) context evaluated. The predictive abilities of the models were studied using different sequences of Monte Carlo cross validation (MCCV). It was shown that both types of models had good predictive abilities and that for the data used, MARS gave better results than TMARS. It could be concluded that both methods could be valuable for QSAR modelling.

Algorithms↗
PubMed2005

Boosting partial least squares.

A difficulty when applying partial least squares (PLS) in multivariate calibration is that overfitting may occur. This study proposes a novel approach by combining PLS and boosting. The latter is said to be resistant to overfitting. The proposed method, called boosting PLS (BPLS), combines a set of shrunken PLS models, each with only one PLS component. The method is iterative: the models are constructed on the basis of the residuals of the responses that are not explained by previous models. Unlike classical PLS, BPLS does not need to select an adequate number of PLS components to be included in the model. On the other hand, two parameters must be determined: the shrinkage value and the iteration number. Criteria are proposed for these two purposes. BPLS was applied to seven real data sets, and the results demonstrate that it is more resistant than classical PLS to overfitting without loosing accuracy.

Algorithms↗
PubMed2004

Multivariate adaptive regression splines (MARS) in chromatographic quantitative structure-retention relationship studies.

The multivariate adaptive regression splines (MARS) methodology was applied to build quantitative structure-retention relationships (QSRRs). The response (dependent variable) in the MARS models consisted of the logarithms of the extrapolated retention factors (log k(w)) of 83 structurally diverse drugs on a Unisphere PBD column, using isocratic elutions at pH 11.7. A set of 266 molecular descriptors was used as predictor (independent) variables in the MARS model building. The optimal MARS model uses 34 basis functions to describe the retention and has acceptable predictive properties for new objects. The molecular descriptors included in the model describe hydrophobicity, molecular size, complexity, shape and polarisability. Some additional MARS models were created using alternative strategies. These include models with log P as the single predictor and models obtained with only the three most important molecular descriptors. The use of classification and regression trees (CART) as feature selection technique for predictor variables used in the MARS model was also investigated. Further, it is also studied whether allowing quadratic terms instead of interaction terms might lead to better MARS models.

Chromatography, Liquid↗
PubMed2001

Gas chromatography-mass spectrometry and chemometric resolution applied to the determination of essential oils in Cortex cinnamomi.

In this paper, a novel procedure for qualitative and quantitative analysis of the two-dimensional data obtained from GC-MS is investigated to determine chemical components of essential oils in Cortex Cinnamomi from four different producing areas. A new method named iterative optimization procedure (IOP) specially used to resolve embedded peaks is also developed. With the help of IOP and other chemometric techniques, such as heuristic evolving latent projections, evolving factor analysis, sub-window factor analysis and orthogonal projection resolution, and etc., the detection of the purity of chromatographic peaks can be first addressed, and then the overlapping peaks are resolved into the pure chromatogram and mass spectrum of each component. The similarity searches in the MS database are finally conducted to qualitatively determine the chemical components. The results obtained showed that the accuracy of qualitative and quantitative analysis could be greatly enhanced by chemometric resolution methods. The chemometric resolution techniques upon the two-dimensional data can be quite promising tools for the analysis of the complex samples like traditional Chinese medicine.

Gas Chromatography-Mass Spectrometry↗
PubMed2001

Two novel procedures for automatic resolution of two-way data from coupled chromatography.

In order to deal with the problem of simultaneous qualitative and quantitative analysis of the complicated samples in analytical chemistry, two novel procedures for automatic resolution of two-way data from coupled chromatography were developed in this work. The first can be used to determine automatically the number of components involved in a certain peak cluster. The second method is an iterative resolution procedure named the stepwise key spectrum selection which has also been developed to resolve automatically the spectra and chromatographic profiles of every component in the peak cluster investigated. The results obtained from simulated and real data show that the proposed methods perform fairly well.

Journal Article↗
PubMed2000

Inhibition of gastric mucin synthesis by Helicobacter pylori.

BACKGROUND & AIMS: Mucins are high-molecular-weight glycoproteins that protect the gastric epithelium. Previous data suggested that gastric surface-type mucin is decreased in Helicobacter pylori-infected patients and restored after eradication of the infection. Our aim was to determine the effect of H. pylori on mucin synthesis in cultured gastric epithelial cells. METHODS: Mucin synthesis was measured by labeling with [(3)H]glucosamine and size-exclusion chromatography. Expression of MUC5AC and MUC1 mucin protein antigens was quantitated by Western blot analysis. RESULTS: Mucin synthesis was inhibited more than 80% when KATO III cells were incubated with H. pylori, with no effect on mucin secretion or degradation. Inhibition was rapid (4 hours), partially reversible, dependent on concentration of bacteria, and associated with the insoluble membrane fraction. H. pylori decreased levels of MUC5AC and MUC1 mucins. MUC1 inhibition was half-maximal by 4 hours and partially reversed by 24 hours, but the decrease in MUC5AC was less rapid and not reversible within 24 hours. CONCLUSIONS: H. pylori inhibits total mucin synthesis in vitro and decreases the expression of MUC5AC and MUC1. A decrease in gastric mucin synthesis in vivo may disrupt the protective surface mucin layer.

Blotting, Western↗
PubMed2000

[Factors influence on transformation by particle bombardment in Indica rice].

Four factors influence on transformation of indica rice, which were high osmotic treatment; different explant as the target tissue; pressure of rupture disk and quantity of plasmid DNA, were investigated in this experiment. High osmotic treatment of target tissue prior to and after bombardment increased 3.2-fold for Gus transient expression than control. The best treatment of high osmotic was that the target tissues were kept in the target-bed medium which contained 0.4-0.6 mol/L sorbitol and manitol each for 4 h prior to bombardment and for 16 h after bombardment. Four explants: scutellum from mature seed, young panicle, embryogenic callus and suspension cells of indica rice were tested as target explant by particle bombardment. The results of Gus transient showed that the highest expression was scutellum and for other three explants, the order from high to low was young panicle, embryogenic callus and suspension cell. Transgenic plants were obtained from all of the explants except young panicle. For the pressure of rupture disk on transformation, 1100 psi or 1300 psi of the pressure of rupture disk were best one for the transformation and higher than 1300 psi could damage the target tissue which become black and died in the following culture duration. For the quantity of plasmid DNA, the results showed that 0.83 microgram of plasmid DNA per bombardment was preferred for the transformation of indica rice.

Biolistics↗
PubMed1997

Antiproliferation effects of hexadecylphosphocholine on solid tumour and leukaemia selectively in vitro.

Hexadecylphosphocholine (HePC), an alkylphospholipid analogue representing a new class of antitumor agents, exerts sufficient oncolytic potencies that it might be developed as a selective antitumour drug. This paper reports that 12 cell lines of leukaemia and solid tumour employed in this study were inhibited by HePC in vitro. This result indicated that HePC possessed general antitumour properties, but did not interfere significantly with cell proliferation of normal BMC in tests of colony formation in granulocytic-macrophage colonies (CFU-GM). Because of these advantages, we suggest that HePC would be an excellent antitumour agent for selectively killing tumour cells and is of low toxicity as compared to conventional cytotoxic agents.

Animals↗
PubMed1990

[Clinical application and therapeutic effects of elementalin].

Elementalin, similar to Vivonex NH in composition. consisted of an amino acid mixture and many other essential nutrients. The amino acid mixture was extracted from swine blood and supplemented with some crystal L-amino acids. Animal experiment suggested that it have a better therapeutic effects than a domestic elemental diet. 86 malnourished patients with digestive tract diseases were selected to carry out its clinic evaluation. The results showed that it could maintain or increase body weight, improve nitrogen balance and elevate the level of plasma proteins postoperatively. The total effective rate was 94.2%. No obvious side effect was found.

Adult↗