A5040382093- Computational Drug Discovery Methods
- Cancer therapeutics and mechanisms
- Histone Deacetylase Inhibitors Research
- Electronic Packaging and Soldering Technologies
- Antibiotic Resistance in Bacteria
- Bioinformatics and Genomic Networks
- Microbial Natural Products and Biosynthesis
- Drug Transport and Resistance Mechanisms
- RNA and protein synthesis mechanisms
- Synthesis and biological activity
- Machine Learning in Materials Science
- Monoclonal and Polyclonal Antibodies Research
- Copper Interconnects and Reliability
- Synthesis and Biological Evaluation
- Machine Learning and Data Classification
- Receptor Mechanisms and Signaling
- Down syndrome and intellectual disability research
- 14-3-3 protein interactions
- Advanced Computational Techniques and Applications
- Cell Image Analysis Techniques
- Chemical Synthesis and Analysis
- Cholinesterase and Neurodegenerative Diseases
- Antimicrobial Resistance in Staphylococcus
- Protein Degradation and Inhibitors
- Protein Structure and Dynamics
Chinese Academy of Medical Sciences & Peking Union Medical College
2016-2025
Shanghai Jiao Tong University
2025
Shanghai Sixth People's Hospital
2025
Liaoning University
2024-2025
Henan Polytechnic University
2023-2024
Peking Union Medical College Hospital
2016-2024
Guiyang Medical University
2023-2024
Affiliated Hospital of Guizhou Medical University
2023-2024
Anhui Polytechnic University
2024
China Agricultural University
2024
To date, the abuse of antibiotics and a gradual decline in novel antibiotic discovery enlarge threat drug-resistant bacterial infections, especially methicillin-resistant Staphylococcus aureus (MRSA). Herein, inspired by unique structures antibacterial activities 2-quinolones, class 2-quinolones with substituted pyridines was synthesized. Notably, compound 11, derivative methylpyridine fragment, showed potent antibiofilm activities, for MRSA strains (MIC = 0.02–0.04 μg/mL). A mechanistic...
Discovery of small-molecule antibiotics with novel chemotypes serves as one the essential strategies to address antibiotic resistance. Although a considerable number computational tools committed molecular design have been reported, there is deficit in holistic and efficient specifically developed for discovery. To this issue, we report AutoMolDesigner, modeling software dedicated design. It generalized framework comprising two functional modules, i.e., generative-deep-learning-enabled...
The active targeting drug delivery system based on special types of endogenous cells such as macrophages has emerged a promising strategy for tumor therapy, owing to its homing property and biocompatibility. In this work, the tumor-targeting carrying doxorubicin-loaded nanoparticles (DOX@MPF127-MCP-1, DMPM) macrophage (RAW264.7) surfaces via mediation interaction with CCR2/MCP-1 axis was exploited. Initially, amphiphilic block copolymer Pluronic F127 (PF127) carboxylated MPF127 at hydroxyl...
Ordered mesoscale polymer patterns are formed spontaneously by allowing a drop of solutions to evaporate in restricted geometry consisting sphere on flat surface (i.e., bound liquid, see figure). Gradient concentric ring and self-organized punch-hole-like structures obtained via mediating interfacial interactions between the substrate. Supporting information for this article is available WWW under http://www.wiley-vch.de/contents/jc_2089/2007/c1882_s.pdf or from author. Please note: The...
Benchmarking data sets have become common in recent years for the purpose of virtual screening, though main focus had been placed on structure-based screening (SBVS) approaches. Due to lack crystal structures, there is great need unbiased benchmarking evaluate various ligand-based (LBVS) methods important drug targets such as G protein-coupled receptors (GPCRs). To date these ready-to-apply LBVS are fairly limited, and direct usage designed SBVS could bring biases evaluation LBVS. Herein, we...
Abstract: The filamentous temperature‐sensitive protein Z (FtsZ) plays a vital role in bacterial division, making it an important antibacterial target. inhibitor activity targeting the cleft between H7 helix and C‐terminal substructural domain exhibited superior binding compared to GTP site. This highlights potential of as promising target for further discovery. In this study, we established virtual screening pipeline using Discovery Studio software employed FRED molecular docking...
AChE and BuChE are druggable targets for the discovery of anti-Alzheimer's disease drugs, while dual-inhibition these two seems to be more effective. In this study, we synthesised a series novel isoflavone derivatives based on our hit compound G from in silico high-throughput screening then tested their activities by vitro bioassays. Most displayed moderate inhibition against both BuChE. Among them, 16 was identified as potent AChE/BuChE dual-targeted inhibitor (IC50: 4.60 μM AChE; 5.92...
Dihydrofolate reductase (DHFR), a core enzyme of folate metabolism, plays crucial role in the biosynthesis purines and thymidylate for cell proliferation growth both prokaryotic eukaryotic cells. However, development new DHFR inhibitors is challenging due to limited number scaffolds available drug development. Hence, we designed synthesized class with 1,3-diamino-7H-pyrrol[3,2-f]quinazoline derivative (PQD) structure bearing condensed rings. Compound 6r exhibited therapeutic effects on mouse...
20-<italic>epi</italic>-Salinomycin and six 20-<italic>O</italic>-acylated analogs were synthesized tested for their biological activity.
Abstract Histone deacetylase 3 (HDAC3) is a potential drug target for treatment of human diseases such as cancer, chronic inflammation, neurodegenerative and diabetes. Machine learning (ML) an essential cheminformatics approach has been widely used QSAR modeling. However, none them applied to HDAC3. To this end, we carefully compiled set 1098 compounds from the ChEMBL database that have assayed against HDAC3 calculated three different sets molecular features each compound, i. e....
Abstract Our previous study indicated that colon cancer cells varied in sensitivity to pharmacological farnesoid X receptor (FXR) activation. Herein, we explore the regulatory mechanism of FXR colorectal (CRC) development and aim design effective strategies combined treatment based on axis. We found expression was negatively correlated with enhancer zeste homolog 2 (EZH2) tissues. EZH2 transcriptionally suppressed via H3K27me3. The combination agonist OCA plus inhibitor GSK126 acted a...
The bacterial ATP-competitive GyrB/ParE subunits of type II topoisomerase are important anti-bacterial targets to treat super drug-resistant infections. Herein we discovered novel pyrrolamide-type inhibitors based on the structural modifications candidate AZD5099 that was withdrawn from clinical trials due safety liabilities such as mitochondrial toxicity. hydroxyisopropyl pyridazine compound 28 had a significant inhibitory effect Gyrase (GyrB, IC50 = 49 nmol/L) and modest Topo IV (ParE,...
Histone deacetylases (HDACs) are an important class of drug targets for the treatment cancers, neurodegenerative diseases, and other types diseases. Virtual screening (VS) has become fairly effective approaches discovery novel highly selective histone deacetylase inhibitors (HDACIs). To facilitate process, we constructed maximal unbiased benchmarking data sets HDACs (MUBD-HDACs) using our recently published methods that were originally developed building ligand-based virtual (LBVS). The...