A5049692186- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Receptor Mechanisms and Signaling
- Synthesis and biological activity
- HIV/AIDS drug development and treatment
- Chemical Synthesis and Analysis
- Cancer therapeutics and mechanisms
- Ubiquitin and proteasome pathways
- Complex Network Analysis Techniques
- Monoclonal and Polyclonal Antibodies Research
- Calcium signaling and nucleotide metabolism
- Bioactive Compounds and Antitumor Agents
- Protein Degradation and Inhibitors
- Peptidase Inhibition and Analysis
- Protein Structure and Dynamics
- Glycosylation and Glycoproteins Research
- Ion Channels and Receptors
- Synthesis and Biological Evaluation
- Synthesis and Reactivity of Heterocycles
- HIV Research and Treatment
- Microbial Natural Products and Biosynthesis
- Crystallization and Solubility Studies
- Optimization and Search Problems
- X-ray Diffraction in Crystallography
- Ferroptosis and cancer prognosis
Peking University
2016-2025
State Key Laboratory of Natural and Biomimetic Drugs
2007-2025
China Pharmaceutical University
2024-2025
Nanjing University
2024-2025
State Key Laboratory of Pharmaceutical Biotechnology
2024-2025
Pharmaceutical Biotechnology (Czechia)
2025
Central South University of Forestry and Technology
2020-2024
Central South University
2017-2024
Ocean University of China
2022-2023
Donghua University
2023
Traditional Chinese medicine (TCM) is not only an effective solution for primary health care, but also a great resource drug innovation and discovery. To meet the increasing needs TCM-related data resources, we developed ETCM, Encyclopedia of Medicine. ETCM includes comprehensive standardized information commonly used herbs formulas TCM, as well their ingredients. The herb basic property quality control standard, formula composition, ingredient drug-likeness, many other provided by can serve...
Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead molecular graphs. Although available, current graph are often too general and computationally expensive. In this work, new design framework is proposed based type sequential generators that do not use atom level recurrent units. Compared with models, the method much more tuned for generation been...
We study user behavior in the courses offered by a major massive online open course (MOOC) provider during summer of 2013. Since social learning is key element scalable education on MOOC and done via discussion forums, our main focus understanding forum activities. Two salient features these activities drive research: (1) high decline rate: for each studied, volume declined continuously throughout duration course; (2) high-volume, noisy discussions: at least 30 percent produced new threads...
Cytochromes P450 (CYPs) play a key role in generating the structural diversity of terpenoids, largest group plant natural products. However, functional characterization CYPs has been challenging because expansive families found genomes, diverse reactivity and inaccessibility their substrates Here we present two CYPs, CYP76AH3 CYP76AK1, which act sequentially to form bifurcating pathway for biosynthesis tanshinones, oxygenated diterpenoids from Chinese medicinal Danshen (Salvia miltiorrhiza)....
Marine organisms are expected to be an important source of inspiration for drug discovery after terrestrial plants and microorganisms. Despite the remarkable progress in field marine natural products (MNPs) chemistry, there only a few open access databases dedicated MNPs research. To meet growing demand mining sharing MNPs-related data resources, we developed CMNPD, comprehensive database based on manually curated data. CMNPD currently contains more than 31 000 chemical entities with various...
Accumulating evidence suggested that an orphan G protein-coupled receptor (GPR)30, mediates nongenomic responses to estrogen. The present study was performed investigate the molecular mechanisms underlying GPR30 function. We found knockdown of expression in breast cancer SK-BR-3 cells down-regulated levels estrogen (ER)-α36, a variant ER-α. Introduction vector into nonexpressing induced endogenous ER-α36 expression, and cotransfection assay demonstrated activated promoter activity via...
The ultimate goal of drug design is to find novel compounds with desirable pharmacological properties. Designing molecules retaining particular scaffolds as their core structures an efficient way obtain potential candidates. We propose a scaffold-based molecular generative model for discovery, which performs molecule generation based on wide spectrum scaffold definitions, including Bemis–Murcko scaffolds, cyclic skeletons, and specifications side-chain can generalize the learned chemical...
A highly efficient di-C-glycosyltransferase GgCGT was discovered from the medicinal plant Glycyrrhiza glabra. catalyzes a two-step di-C-glycosylation of flopropione-containing substrates with conversion rates >98%. To elucidate catalytic mechanisms GgCGT, we solved its crystal structures in complex UDP-Glc, UDP-Gal, UDP/phloretin, and UDP/nothofagin, respectively. Structural analysis revealed that sugar donor selectivity controlled by hydrogen-bond interactions hydroxyl groups D390 other key...
cADPR is a well-recognized signaling molecule by modulating the RyRs, but considerable debate exists regarding whether can bind to and gate TRPM2 channel, which mediates oxidative stress in diverse physiological pathological processes. Here, we show that purified evoked channel currents both whole-cell cell-free single-channel recordings specific binding of NUDT9-H domain surface plasmon resonance. Furthermore, combining computational modeling with electrophysiological recordings, channels...
We prove the first Chernoff-Hoeffding bounds for general nonreversible finite-state Markov chains based on standard L_1 (variation distance) mixing-time of chain. Specifically, consider an ergodic chain M and a weight function f: [n] -> [0,1] state space with mean mu = E_{v delta t ], is at most exp(-Omega(delta^2 / T)) 0 <= 1, exp(-Omega(delta > 1. In fact, hold even if functions f_i's i in [t] are distinct, provided that all them have same mu. also obtain simplified proof spectral...
Activation of the transient receptor potential melastatin 2 (TRPM2) channel occurs during response to oxidative stress under physiological conditions as well in pathological processes such ischemia and diabetes. Accumulating evidence indicates that adenosine diphosphate ribose (ADPR) is most important endogenous ligand TRPM2. However, although it known ADPR binds NUDT9 homology (NUDT9-H) domain intracellular C-terminal region, molecular mechanism underlying binding activation TRPM2 remains...
Alzheimer's disease (AD) is one of the most challenging diseases around world with no effective clinical treatment. Previous studies have suggested c-Jun N-terminal kinase 3 (JNK3) as an attractive therapeutic target for AD. Herein, we report 3-substituted indolin-2-one derivatives first isoform-selective JNK3 inhibitors by multistage screening. In this study, comparative structure-based virtual screening was performed, and J30-8 identified a half-maximal inhibitory concentration 40 nM,...
Starch biosynthesis during rice endosperm development is important for grain quality, as it influences size and physico-chemical properties, which together determine eating quality. Cereal starch biosynthetic pathways have been comprehensively investigated; however, their regulation, especially by transcriptional repressors remains largely unknown. Here, we identified a DUF1645 domain-containing protein, STRESS_tolerance GRAIN_LENGTH (OsSGL), that participates in regulating biosynthesis....