A5069806228- Computational Drug Discovery Methods
- Pharmacological Effects of Natural Compounds
- Microbial Natural Products and Biosynthesis
- Advanced MRI Techniques and Applications
- Synthesis and bioactivity of alkaloids
- Microbial Metabolism and Applications
- Chemical Synthesis and Analysis
- Herbal Medicine Research Studies
- Advanced Neuroimaging Techniques and Applications
- Click Chemistry and Applications
- Bioactive Compounds and Antitumor Agents
- Plant-based Medicinal Research
- Metabolomics and Mass Spectrometry Studies
- MRI in cancer diagnosis
- Morinda citrifolia extract uses
- Traditional Chinese Medicine Analysis
- Berberine and alkaloids research
- Complementary and Alternative Medicine Studies
- Advances in Cucurbitaceae Research
- Biomedical Text Mining and Ontologies
- Machine Learning in Materials Science
- Pharmacogenetics and Drug Metabolism
- Viral Infectious Diseases and Gene Expression in Insects
- Analytical Methods in Pharmaceuticals
- Animal Virus Infections Studies
Weifang People's Hospital
2024
University of Freiburg
2019-2023
Harbin Medical University
2016-2018
Hebei University of Technology
2015
Jiangnan University
2009
Fudan University
2005
Abstract Antimicrobial resistance is an emerging global health threat necessitating the rapid development of novel antimicrobials. Remarkably, vast majority currently available antibiotics are natural products (NPs) isolated from streptomycetes, soil-dwelling bacteria genus Streptomyces. However, there still a huge reservoir streptomycetes NPs which remains pharmaceutically untapped and compendium thereof could serve as source inspiration for rational design antibiotics. Initially released...
Abstract In recent years, the drug discovery paradigm has shifted toward compounds that covalently modify disease-associated target proteins, because they tend to possess high potency, selectivity, and duration of action. The rational design novel targeted covalent inhibitors (TCIs) typically starts from resolved macromolecular structures proteins in their apo or holo forms. However, existing TCI databases contain only a paucity protein–ligand (cP–L) complexes. Herein, we report CovPDB,...
A specific, simple, sensitive Ultra High Performance Liquid Chromatography-tandem Mass Spectrometry (UHPLC-MS/MS) method has been developed and validated for the simultaneous determination pharmacokinetic study of purpurin, munjistin, mollugin in rat plasma. Chromatographic separation was carried out using a C18 column (ACQUITY UPLC® HSS T3, 1.8 μm, 2.1 × 100 mm) with gradient elution. The compounds were detected on 6430 triple-quadrupole tandem MS an electrospray ionization (ESI) interface...
Rosmarinus officinalis L. is commonly used as a spice and flavoring agent. Diterpenes are the main active compounds of R. officinalis. An Ultra High Performance Liquid Chromatography-Tandem Mass Spectrometry (UHPLC-ESI-MS/MS) method was developed for determination carnosol, rosmanol, carnosic acid isolated from in rat plasma, applied to pharmacokinetic study after oral administration extract. Sample preparation involved liquid-liquid extraction analytes with ethyl acetate. Butylparaben...
A rapid and sensitive Ultra High Performance Liquid Chromatography Electrospray Ionization Tandem Mass Spectrometry (UHPLC-ESI-MS/MS) method was developed validated to simultaneously determine the concentration of seven phenolic acids (syringic acid, ferulic caffeic vanillic p-coumaric 3,4-dihydroxybenzoic acid 4-hydroxybenzoic acid) in rat plasma after oral administration Echinacea purpurea extract. After mixing with internal standard (IS), butylparaben, samples were prepared by...
In the brain, T2-weighted dynamic susceptibility contrast magnetic resonance imaging (DSC-MRI) enables measurements of hemodynamic parameters, such as cerebral blood flow (CBF) and volume. Accurately characterizing tissue residue function in DSC-MRI is crucial importance to quantification hemodynamics. The estimation an inverse problem, one approaches through deconvolution. this paper, Tikhonov regularization used reconstruct with smooth constraints. influences pertinent factors,...
A rapid and sensitive assay based on ultra-high performance liquid chromatography with electrospray ionization tandem mass spectrometry was established validated for the simultaneous determination of cichoric acid, chlorogenic quinic caffeic acid in rat plasma after oral administration Echinacea purpurea extract using butylparaben as internal standard. Samples were pretreated by liquid-liquid extraction ethyl acetate. The separations analytes performed an ACQUITY UPLC HSS C18 column (1.8 μm...
The kinetics of featured interactions (KOFFI) database is a novel tool and resource for binding data from biomolecular interactions. While are abundant in literature, finding valuable information laborious task. We used text extraction methods to store rates (association, dissociation) as well corresponding meta-information (e.g. methods, devices) database. To date, over 270 articles were manually curated on 1705 was collected stored the Moreover, KOFFI application programming interface...
The cysteine side chain has a free thiol group, making it the amino acid residue most often covalently modified by small molecules possessing weakly electrophilic warheads, thereby prolonging on-target residence time and reducing risk of idiosyncratic drug toxicity. However, not all cysteines are equally reactive or accessible. Hence, to identify targetable cysteines, we propose novel ensemble stacked machine learning (ML) model predict hyper-reactive druggable named HyperCys. First, pocket,...
Streptomycetes remain an important bacterial source of natural products (NPs) with significant therapeutic promise, particularly in the fight against antimicrobial resistance. Herein, we present StreptomeDB 4.0, a substantial update database that includes expanded content and several new features. Currently, 4.0 contains over 8500 NPs originating from ∼3900 streptomycetes, manually annotated ∼7600 PubMed-indexed peer-reviewed articles. The was enhanced by two in-house developments: (i)...
Sinomenine is a morphinan alkaloid with variety of biological activities. Its derivatives have shown significant cytotoxic activity against different cancer cell lines in many studies. In this study, two series sinomenine were designed and synthesized by modifying the active positions C1 C4 on A ring sinomenine. Twenty-three compounds characterized spectroscopy (IR, 1H-NMR, 13C-NMR, HRMS). They further evaluated for their five lines, MCF-7, Hela, HepG2, SW480 A549, normal line, Hek293, using...
A sensitive, specific, and accurate ultra high-performance liquid chromatography with electrospray ionization tandem mass spectrometry method was developed validated for the simultaneous quantification of purpurin, munjistin, mollugin, alizarin from Qianzhi capsules in rat plasma. Chromatographic separation performed on an Agilent Eclipse Plus C18 RRHD column a mobile phase consisting methanol 5 mM ammonium acetate/water gradient elution. The analytes were quantified triple quadrupole...
Motivation Much effort has been invested in the identification of protein-protein interactions using text mining and machine learning methods. The extraction functional relationships between chemical compounds proteins from literature received much less attention, no ready-to-use open-source software is so far available for this task. Method We created a new benchmark dataset 2,613 sentences abstracts containing annotations proteins, small molecules, their relationships. Two kernel methods...
Purpose: To investigate the feasibility of myelin water content quantification using fast dual-echo steady-state (DESS) scans and machine learning with kernels. Methods: We optimized combinations (SS) for precisely estimating fast-relaxing signal fraction ff a two-compartment model, subject to scan time constraint. estimated from DESS acquisition recently developed method rapid parameter estimation via regression kernels (PERK). compared PERK estimates conventional (MWF) longer multi-echo...
Abstract One major challenge in natural product (NP) discovery is the determination of chemical structure unknown metabolites using automated software tools from either GC–mass spectrometry (MS) or liquid chromatography–MS/MS data only. This chapter reviews existing spectral libraries and predictive computational used MS-based untargeted metabolomics, which currently a hot topic NP elucidation. We begin by focusing on databases general workflow MS annotation. then describe MS, particularly...
Dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) can be used to estimate functional or metabolic parameters which are critical in the diagnosis and treatment of patients with cerebrovascular disease other brain disorders [1], [2]. The retrieve hemodynamic from DCE-MRI is essentially an inverse problem. Tikhonov regularization method one deconvolution techniques obtain such as cerebral blood flow (CBF) volume (CBV). effects some factors, like signal-to-noise ratio, tracer delay...
Sinomenine is a morphinan alkaloid with variety of biological activities. Its derivatives have shown significant cytotoxic activity against different cancer cell lines in many studies. In this study, two series sinomenine were designed and synthesized by modifying the active positions C1 C4 on A ring sinomenine. Twenty-three compounds characterized spectroscopy (IR, 1H-NMR, 13C-NMR, HRMS). They further evaluated for their five lines, MCF-7, Hela, HepG2, SW480 A549, normal line, Hek293, using...