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Molecular Structure

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Protein asparagine deamidation prediction based on structures with machine learning methods.

PloS one
Chemical stability is a major concern in the development of protein therapeutics due to its impact on both efficacy and safety. Protein "hotspots" are amino acid residues that are subject to various chemical modifications, including deamidation, isom...

Detection of lithospermate B in rat plasma at the nanogram level by LC/MS in multi reaction monitoring mode.

Journal of food and drug analysis
Low bioavailability and high binding affinity to plasma proteins led to the difficulty for the quantitative detection of lithospermate B (LSB) in plasma. This study aimed to develop a protocol for detecting LSB in plasma. A method was employed to qua...

Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis.

Analytical chemistry
The use of collision cross-section (CCS) values obtained by ion mobility high-resolution mass spectrometry has added a third dimension (alongside retention time and exact mass) to aid in the identification of compounds. However, its utility is limite...

Light-Driven, Caterpillar-Inspired Miniature Inching Robot.

Macromolecular rapid communications
Liquid crystal elastomers are among the best candidates for artificial muscles, and the materials of choice when constructing microscale robotic systems. Recently, significant efforts are dedicated to designing stimuli-responsive actuators that can r...

QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM).

Bioorganic & medicinal chemistry letters
In this study, quantitative structure-activity relationship (QSAR) models using various descriptor sets and training/test set selection methods were explored to predict the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by using a ...

Novel Imidazo[4,5-c][1,2,6]thiadiazine 2,2-dioxides as antiproliferative trypanosoma cruzi drugs: Computational screening from neural network, synthesis and in vivo biological properties.

European journal of medicinal chemistry
A new family of imidazo[4,5-c][1,2,6]thiadiazine 2,2-dioxide with antiproliferative Trypanosoma cruzi properties was identified from a neural network model published by our group. The synthesis and evaluation of this new class of trypanocidal agents ...

Computer-aided Dereplication and Structure Elucidation of Natural Products at the University of Reims.

Molecular informatics
Natural product chemistry began in Reims, France, in a pharmacognosy research laboratory whose main emphasis was the isolation and identification of bioactive molecules, following the guidelines of chemotaxonomy. The structure elucidation of new comp...

The effects of Ficus carica on the activity of enzymes related to metabolic syndrome.

Journal of food and drug analysis
The present study aimed to investigate the effects of the various parts of Ficus carica L. (figs) on antioxidant, antidiabetic, and antiobesogenic effects in vitro. Fruit, leaves, and stembark of the F. carica plant were sequentially extracted using ...

Simultaneous determination of four amides in Saururus chinensis by matrix solid phase dispersion and high-performance liquid chromatography method.

Journal of food and drug analysis
A rapid and simple analytical method was established for the determination of four amides (N-p-trans-coumaroyltyramine, aristolactam AⅡ, sauristolactam and aristolactam BⅡ) in Saururus chinensis by matrix solid phase dispersion (MSPD) and high-perfor...