A5024659569- Computational Drug Discovery Methods
- Advanced Chemical Physics Studies
- Photosynthetic Processes and Mechanisms
- Microbial Natural Products and Biosynthesis
- Biochemical and Molecular Research
- Biochemical Acid Research Studies
- Cancer, Hypoxia, and Metabolism
- Photochemistry and Electron Transfer Studies
- Spectroscopy and Quantum Chemical Studies
- Protein Structure and Dynamics
- Fungal Plant Pathogen Control
- Plant biochemistry and biosynthesis
- Photoreceptor and optogenetics research
- RNA and protein synthesis mechanisms
- Fungal Biology and Applications
- Click Chemistry and Applications
- RNA modifications and cancer
- Aquatic Ecosystems and Phytoplankton Dynamics
- Chemical Synthesis and Analysis
- Amino Acid Enzymes and Metabolism
- DNA and Nucleic Acid Chemistry
- Enzyme Structure and Function
- Monoclonal and Polyclonal Antibodies Research
- Algal biology and biofuel production
- Metabolism and Genetic Disorders
Central China Normal University
2016-2025
Ministry of Education of the People's Republic of China
2007-2025
Pudong New Area People's Hospital
2023-2024
Nantong University
2024
Affiliated Hospital of Nantong University
2024
Shanghai University
2023
Wuxi No.2 People's Hospital
2016
Nanjing Medical University
2016
Wuhan Polytechnic University
2014
Fudan University
2013
Microplastics and phthalates are prevalent emerging pollutants that pose a potential impact on human health. Previous studies suggest both microplastics can adversely affect the reproductive systems of humans mammals. However, combined these female system remains unclear. Here we show impacts exposure to polystyrene (PS-MPs) di-2-ethylhexyl phthalate (DEHP) Sprague-Dawley rats' systems. We find co-exposure PS-MPs DEHP results in marked increase cystic atretic follicles, oxidative stress,...
Biologically active, insoluble products have been prepared from soluble antigens or enzymes by entrapping them into the lattice of an insoluble, highly cross-linked synthetic polymer as it forms. Antigens, made removed quantitatively certain all antibiotics complex mixtures. Seven so treated are described.
Readily tunable and bifunctional l-prolinamides as novel organocatalysts have been developed, their catalytic activities were evaluated in the direct asymmetric Aldol reactions of various aromatic aldehydes cyclohexanone. High isolated yields (up to 94%), enantioselectivities 99% ee), anti-diastereoselectivities 99:1) obtained under optimal conditions.
Inducing necroptosis in cancer cells is an effective approach to circumvent drug-resistance. Metal-based triggers have, however, rarely been reported. Ruthenium(II) complexes containing 1,1-(pyrazin-2-yl)pyreno[4,5-e][1,2,4]triazine were developed with a series of different ancillary ligands (Ru1-7). The combination the main ligand bipyridyl and phenylpyridyl endows Ru7 superior nucleus-targeting properties. As rare dual catalytic inhibitor, effectively inhibits endogenous activities...
Harmful Microcystis blooms (HMBs) seriously threaten the ecology of environments and human health. Microcystins (MCs) produced by are powerful mediators HMB induction maintenance. In this study, microcystinase A (MlrA), an enzyme with MC-degrading ability, was successfully obtained at over 90% purity for first time through overexpression in Escherichia coli K12 TB1. The MlrA exhibited high stability temperature under alkaline conditions, while also exhibiting a long half-life. selectively...
A handful of molecular docking tools have been extended to enable a covalent docking. However, all them face the challenge brought by bond between proteins and ligands. Many drug design scenarios still heavily rely on demanding crystallographic experiments for accurate binding structures. Aiming at filling gap dockings experiments, we develop validate hybrid method, dubbed as Cov_DOX, in this work. Cov_DOX achieves an overall success rate 81% with RMSD < 2 Å Top 1 pose prediction validation...
The application of G-quadruplex stabilizers presents a promising anticancer strategy. However, the molecular crowding conditions within cells diminish potency current stabilizers. Herein, chiral RuII -PtII dinuclear complexes were developed as highly potent even under challenging conditions. compounds encapsulated with biotin-functionalized DNA cages to enhance sub-cellular localization and provide cancer selectivity. nanoparticles able efficiently inhibit endogenous activities telomerase in...
The problems of bacterial resistance and high oxidation level severely limit wound healing. Therefore, we constructed a multifunctional platform chitosan quaternary ammonium salts (QCS)/polyvinyl alcohol (PVA)/polyethylene glycol (PEG) hydrogels (QPP) loaded with ZnO@CeO2 (ZC-QPP). Firstly, the hydrogel was co-cross-linked by hydrogen borate ester bonds, which allows easy adherence to tissue surface for offering protective barrier moist environment wounds. due their amino groups have...
Electronic excitation spectra of furan and pyrrole are reinvestigated by the symmetry-adapted cluster configuration-interaction method. The 47 46 lowest singlet triplet electronic states computed for pyrrole, respectively. Two series (1a2 2b1) low-lying Rydberg valence π–π* excited strongly influence each other in both pyrrole. present calculations give detailed satisfactory theoretical assignments vacuum ultraviolet electron energy-loss two molecules. similarities differences excitations...
Abstract An unprecedented phototandem catalysis based on a single iridium photocatalyst has been successfully developed. This powerful strategy consists of two mechanistically distinct catalytic cycles, namely, photocatalytic energy transfer (ET) and electron (SET). The novel protocol allows rapid efficient construction biologically synthetically important 3‐ester‐3‐hydroxy‐2‐oxindole derivatives from readily available diazoamides through cyclization/aerobic oxidation sequence under very...
Pyrimidinylthiobenzoates constitute an important kind of herbicides targeting acetohydroxyacid synthase (AHAS, EC 2.2.1.6), which catalyze the first common step in branched-chain amino acid biosynthesis. Due to symmetry 4,6-dimethoxypyrimidyl, there are two kinds conformation pyrimidinylthiobenzoates: one's phenyl is left-extending (named conformation-L); other's right-extending conformation-R). On basis assumption that 3D quantitative structure−activity relationship (QSAR) models derived...
Cyanobacterial fructose-1,6/sedoheptulose-1,7-bisphosphatase (cy-FBP/SBPase) plays a vital role in gluconeogenesis and the photosynthetic carbon reduction pathway, is thus potential enzymatic target for inhibition of harmful cyanobacterial blooms. Here, we describe crystal structure cy-FBP/SBPase complex with AMP fructose-1,6-bisphosphate (FBP). The allosteric inhibitor substrate FBP exhibit an unusual binding mode when cy-FBP/SBPase. Binding analysis suggested that bound to sites near...
Class II fructose-1,6-bisphosphate aldolases (FBA-II) are attractive new targets for the discovery of drugs to combat invasive fungal infection, because they absent in animals and higher plants. Although several FBA-II inhibitors have been reported, none these exhibit antifungal effect so far. In this study, novel from C. albicans (Ca-FBA-II) with potent effects were rationally designed by jointly using a specific protocols molecular docking-based virtual screening, accurate...
Abstract The ground state and the excited states of benzene, pyrimidine, pyrazine have been examined by using symmetry adapted cluster‐configuration interaction (SAC‐CI) method. Detailed characterizations structures absorption peaks in vacuum ultraviolet (VUV), low energy electron impact (LEEI), loss (EEL) spectra were theoretically clarified calculating excitation oscillator strength for each state. We show that SAC‐CI has power to well reproduce electronic (VUV, LEEI, EEL) simultaneously...
Molecular docking and three-dimensional quantitative structure−activity relationship (3D-QSAR) studies on the title compounds were performed to explore possible inhibitory mechanism. To determine probable binding conformations of phosphonate derivatives, most potent compound 12 was chosen as a standard template docked into active site PDHc E1. On basis conformations, highly predictive 3D-QSAR models developed with q2 values 0.872 0.873 for comparative molecular field analysis (CoMFA)...
As an emerging contaminant, nanoplastics have evolved into a global ecological issue. Studies shown that induce neurotoxicity across species, however, the causal mechanism remains unknown. This study aimed to explore underlying caused by polystyrene (PS-NPs) via microbiota-gut-brain axis in immature mice, which serve as model of infants and young children who are at higher exposure risk NPs. The results indicated while only minority PS-NPs reached brain after exposure, they still had...
Electronic excitation spectrum of thiophene was investigated by the symmetry-adapted cluster (SAC)/SAC configuration interaction method. Seventy singlet and four lowest triplet electronic states were computed to give a detailed satisfactory theoretical interpretation vacuum ultraviolet (VUV) electron energy loss thiophene. The present calculations gave 2 1A1 valence state at 5.41 eV 1 1B2 5.72 with oscillator strengths 0.0911 0.1131, respectively, 5 7.32 4 7.40 0.3614 0.1204, respectively....
Recently, the worldwide spread of A/H5N1 avian influenza with high virulence has highlighted potential threat human pandemic. Tamiflu and Relenza are currently only two anti-influenza drugs targeting neuraminidase (NA) enzyme virus. Reports emergence drug resistance further make development new potent inhibitors a priority. The X-ray crystallographic study NA subtypes (Russell, R. J. Nature 2006, 443, 45−49) demonstrated that there exist genetically distinct groups, group-1 (N1, N4, N5 N8)...