A5070005587- Computational Drug Discovery Methods
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Drug Transport and Resistance Mechanisms
- Phytochemistry and Biological Activities
- Ferroptosis and cancer prognosis
- Bone Metabolism and Diseases
- Bioactive Natural Diterpenoids Research
- RNA modifications and cancer
- Microbial Natural Products and Biosynthesis
- Natural product bioactivities and synthesis
- RNA and protein synthesis mechanisms
- Cholesterol and Lipid Metabolism
- Alzheimer's disease research and treatments
- Phytochemical compounds biological activities
- Cancer therapeutics and mechanisms
- Cancer, Lipids, and Metabolism
- Cholinesterase and Neurodegenerative Diseases
- Bone health and treatments
- Chemical Synthesis and Analysis
- Crystallography and molecular interactions
- Traditional and Medicinal Uses of Annonaceae
- Bioactive Compounds and Antitumor Agents
- Phytochemistry and Bioactive Compounds
- Enzyme Structure and Function
University of Electronic Science and Technology of China
2022-2025
Sun Yat-sen University
2016-2025
Sichuan Cancer Hospital
2014-2025
Kunming Institute of Botany
2005-2023
Chinese Academy of Sciences
2005-2023
First Hospital of Jiaxing
2023
Jiaxing University
2023
Hubei University of Arts and Science
2013-2021
Chinese Academy of Medical Sciences & Peking Union Medical College
2019-2021
National Vaccine and Serum Institute
2018-2020
Background and Purpose The aim of this investigation was to determine the importance race as a determinant intracranial atherosclerotic stroke in community-based sample. Methods Residents from northern Manhattan over age 39 years hospitalized for acute ischemic (n=438, black 35%, Hispanic 46%, white 19%) were prospectively evaluated. Index strokes classified (17%), lacunar (30%), cardioembolic (21%), cryptogenic (31%), other (1%). Atherosclerotic infarcts subdivided into extracranial (9%)...
Ferroptosis is an iron-dependent form of oxidative cell death, and the inhibition ferroptosis a promising strategy with which to prevent treat neurological diseases. Herein we report new inhibitor 9a novel mechanism action. It demonstrated that nuclear receptor coactivator 4 (NCOA4), cargo for ferritinophagy, target 9a. Compound blocks by reducing amount bioavailable intracellular ferrous iron through disrupting NCOA4–FTH1 protein–protein interaction. Further studies indicate directly binds...
Some of the most prominent and promising catalysts in organic synthesis for requisite construction C–C C–N bonds are palladium (Pd) catalysts, which play a pivotal role pharmaceutical medicinal chemistry.
Human Atg4 homologs are cysteine proteases, which play key roles in the macroautophagy/autophagy process by cleaving Atg8 for conjugation to lipid membranes and deconjugation of from membranes. Expression ATG4B is significantly increased colorectal cancer cells compared normal cells, suggesting that may be important biology. Inhibition reduce autophagy activity, thereby sensitizing therapeutic agents. Thus, developing specific potent inhibitors research as well potential uses highly needed....
Biogenic compounds are important materials for drug discovery and chemical biology. In this work, we report a quasi-biogenic molecule generator (QBMG) to compose virtual compound libraries by means of gated recurrent unit neural networks. The library includes stereo-chemical properties, which crucial features natural products. QMBG can reproduce the property distribution underlying training set, while being able generate realistic, novel molecules outside set. Furthermore, these associated...
Risk factors for carotid atherosclerosis have been studied in white populations but infrequently multiethnic cohorts. The aim of this study was to determine the importance race-ethnicity and other associated with a mixed population Hispanics, blacks, whites.As part Northern Manhattan Stroke Study, 526 stroke-free community residents (aged > or = 40 years; 41% men, 59% women; 46% Hispanic, 31% black, 23% white) were recruited through random-digit dialing had vascular risk factor evaluations....
The majority of machine learning algorithms previously designed usually assume that their training sets are well-balanced, and implicitly all misclassification errors cost equally. But data in real-world is imbalanced. class imbalance problem pervasive ubiquitous, causing trouble to a large segment the mining community. tradition have bad performance when they learn from imbalanced sets. Thus, on becomes an urgent problem. importance broad application domains introduced, then methods deal...
In the drug discovery process, unstable compounds in storage can lead to false positive or negative bioassay conclusions. Prediction of chemical stability a compound by de novo methods is complex. Chemical instability prediction commonly based on model derived from empirical data. The COMDECOM (COMpound DECOMposition) project provides data for stability. Models such as extended-connectivity fingerprint and atom center fragments were built used estimation stability, but deficits existing...
One of the major challenges for discovering protein-protein interaction inhibitors is identifying selective and druggable binding sites at protein surface. Here, we report an approach to identify a small molecular site selectively inhibit soluble RANKL RANK designing anti-osteoporosis drugs without undesirable immunosuppressive effects. Through dynamic simulations, discovered that allows molecule interrupt RANKL-RANK interfering with membrane interaction. We describe highly potent inhibitor,...
Although the chemical constituents of aerial parts Cannabis have been extensively studied, phytochemicals roots are not well characterized. Herein, we investigated industrial hemp (Cannabis sativa L.) and evaluated anti-inflammatory activities isolated from extract.An ethyl acetate extract was subjected to a combination chromatographic columns isolate phytochemicals. The structures isolates were elucidated based on spectroscopic analyses (by nuclear magnetic resonance mass spectrometry)....
Aldose reductase reduces glucose to sorbitol. It plays a key role in many of the complications arising from diabetes. Thus, aldose inhibitors (ARI) have been identified as promising therapeutic agents for treating such diabetes, neuropathy, nephropathy, retinopathy, and cataracts. In this paper, virtual screening protocol applied library compounds house has utilized discover novel ARIs. IC50’s were determined 15 hits that inhibited ALR2 greater than 50% at 50 μM, ten these an IC50 10 μM or...
High-performance computing (HPC) has become a state strategic technology in number of countries. One hypothesis is that HPC can accelerate biopharmaceutical innovation. Our experimental data demonstrate significantly innovation by employing molecular dynamics-based virtual screening (MDVS). Without using HPC, MDVS for 10K compound library with tens nanoseconds MD simulations requires years computer time. In contrast, the art be 600 times faster than an eight-core PC server typical drug...
Epstein–Barr virus (EBV) is a member of the γ-herpes subfamily and has been implicated in pathogenesis several human malignancies. Bioassay-guided fractionation was conducted on an EtOAc-soluble extract roots Saururus chinensis monitored using EBV lytic replication assay. This led to isolation 19 new (1–19) nine known (20–28) lignans. The absolute configurations lignans were established by Mosher's ester, ECD, computational methods. Eight lignans, including three sesquineolignans (19, 23,...
As a class of essential enzymes in protein translation, aminoacyl-transfer RNA (tRNA) synthetases (aaRSs) are organized into two classes 10 each, based on conserved active site architectures. The (αβ)2 glycyl-tRNA synthetase (GlyRS) many bacteria is an orphan aaRS whose sequence and unprecedented X-shaped structure distinct from those all other aaRSs, including bacterial eukaryotic GlyRSs. Here, we report cocrystal to elucidate how the GlyRS kingdom specifically recognizes its substrate...