AIMC Topic: Molecular Structure
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Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models.
European journal of medicinal chemistry
Sep 1, 2017
There currently is renewed interest in blood clotting Factor XII as a potential target for thrombosis inhibition. Historically untargeted, there is little drug information with which to start drug candidate searches. Typical high-throughput screening...
A new cyclic lipopeptide isolated from Bacillus amyloliquefaciens HAB-2 and safety evaluation.
Pesticide biochemistry and physiology
Aug 31, 2017
Bacillus is the most widely studied biocontrol agent and has been extensively used in the development of biopesticides and fungicides. In this study, a new cyclic lipopeptide was isolated from Bacillus amyloliquefaciens HAB-2 by column chromatography...
Bioactivity and structure-activity relationship of cinnamic acid derivatives and its heteroaromatic ring analogues as potential high-efficient acaricides against Psoroptes cuniculi.
Bioorganic & medicinal chemistry letters
Aug 24, 2017
A series of cinnamic acid derivatives and its heteroaromatic ring analogues were synthesized and evaluated for acaricidal activity in vitro against Psoroptes cuniculi, a mange mite. Among them, eight compounds showed the higher activity with median l...
Protein asparagine deamidation prediction based on structures with machine learning methods.
PloS one
Jul 21, 2017
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
Jul 8, 2017
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...
Rapid characterization of metabolites in soybean using ultra high performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry (UPLC-ESI-Q-TOF-MS/MS) and screening for α-glucosidase inhibitory and antioxidant properties through different solvent systems.
Journal of food and drug analysis
Jun 15, 2017
This work was the first to investigate on the simultaneous characterization of metabolite profiles in soybean using UPLC-ESI-Q-TOF-MS/MS. Twenty two compositions were observed within 14 min from the methanol extract and confirmed as twelve isoflavone...
Antioxidants
Metabolome
Phytochemicals
Plant Extracts
Metabolomics
Glycoside Hydrolase Inhibitors
Glycine max
Isoflavones
Spectrometry, Mass, Electrospray Ionization
Molecular Structure
Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization
Chromatography, High Pressure Liquid
Solvents
Tandem Mass Spectrometry
Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis.
Analytical chemistry
Jun 7, 2017
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
May 31, 2017
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
May 3, 2017
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
May 1, 2017
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 ...
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