A5100623321- Computational Drug Discovery Methods
- Synthesis and biological activity
- Melanoma and MAPK Pathways
- Machine Learning in Materials Science
- Protein Structure and Dynamics
- Bioinformatics and Genomic Networks
- Protein Degradation and Inhibitors
- Chemical Synthesis and Analysis
- Click Chemistry and Applications
- Microbial Natural Products and Biosynthesis
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Machine Learning in Bioinformatics
- Antibiotic Resistance in Bacteria
- HER2/EGFR in Cancer Research
- Cancer Mechanisms and Therapy
- Cardiac electrophysiology and arrhythmias
- Evolution and Genetic Dynamics
- Enzyme function and inhibition
- Protein Kinase Regulation and GTPase Signaling
- Quinazolinone synthesis and applications
- Analytical Chemistry and Chromatography
- HIV/AIDS drug development and treatment
- Histone Deacetylase Inhibitors Research
- Cytokine Signaling Pathways and Interactions
China Pharmaceutical University
2016-2025
Affiliated Hospital of Youjiang Medical University for Nationalities
2024-2025
Inner Mongolia Agricultural University
2024-2025
Wuhan Ship Development & Design Institute
2024
Shanghai East Hospital
2023
East China University of Science and Technology
2022
Xi'an Jiaotong University
2022
Harvard University
2020-2021
Shaanxi Institute of International Trade & Commerce
2021
Henan Normal University
2020
Abstract The coronavirus disease 2019 (COVID‐19) pandemic has become a serious burden on global public health. Although therapeutic drugs against COVID‐19 have been used in many countries, their efficacy is still limited. We here reported nanobody (Nb) phage display libraries derived from four camels immunized with the SARS‐CoV‐2 spike receptor‐binding domain (RBD), which 381 Nbs were identified to recognize SARS‐CoV‐2‐RBD. Furthermore, seven shown block interaction of human...
Human pharmacokinetics is of great significance in the selection drug candidates, and silico estimation pharmacokinetic parameters early stage development has become trend research owing to its time- cost-saving advantages. Herein, quantitative structure-property relationship studies were carried out predict four human including volume distribution at steady state (VDss), clearance (CL), terminal half-life (t1/2), fraction unbound plasma (fu), using a data set consisting 1352 drugs. A series...
Computational and experimental studies were applied to the discovery of a series novel vascular endothelial growth factor receptor 2 (VEGFR-2) inhibitors. Eight compounds exhibited nanomolar IC50 values against VEGFR-2, 6, 19, 22, 23 showed potent antiproliferative effects several cell lines. Particularly, compound behaved better than FDA approved drugs, sorafenib sunitinib, in activity lines related all nine tumor types tested (GI50 values), it was or comparable safety (LC50 values)....
The bromodomain and extra-terminal domain (BET) family of proteins are readers which specifically recognize histone-acetylated lysine residues. Each BET protein contains two highly homologous domains: the first (BD1) second (BD2). Pan-BET inhibition is a potential therapy for various cancers immune-inflammatory diseases, but only few reported inhibitors show selectivity within family. Herein, we identified series benzo[cd]indol-2(1H)-ones pyrrolo[4,3,2-de]quinolin-2(1H)-ones with good BD1....
In order to study the effects of replacement soybean meal (SM) with defatted black soldier fly larvae (BSFLM) in grass carp production practice, juvenile carps initial body weight (10.10 ± 0.28) g were selected for subsequent tests. Five isolipidic (49.1–50.3 kg−1) and isonitrogen (321.4–327.8 kg-1) experimental diets formulated by replacing 0 % (SM), 25% (BSFLM25), 50% (BSFLM50), 75% (BSFLM75) 100% (BSFLM100) SM BSFLM, respectively. After 56 days feeding, changes growth performance,...
d-Allulose is a low-calorie sweetener and has broad applications in the food, cosmetics, pharmaceutical industries. Recently, most studies focus on d-allulose production from d-fructose by 3-epimerase (DAEase). However, major blocker of industrial poor thermostability. In this study, site-directed mutagenesis at interface regions Dorea sp. DAEase was carried out, F154Y/E191D/I193F mutation obtained. The mutant protein displayed much higher thermostability, with t1/2 value 20.47 h (50 °C) Tm...
MERTK, a promising drug target for the treatment of human leukemia and solid tumors, development its small molecule inhibitors holds significant clinical potential. However, underlying reasons varying activities among these specifics their binding mechanism have not been systematically investigated. By combining conventional molecular dynamics simulations, adaptive steered simulations free energy calculations based on mechanics Poisson–Boltzmann surface area, interaction modes four MERTK...
In recent years, various virtual screening (VS) tools have been developed, and many successful campaigns showcased. However, whether by conventional molecular docking or pharmacophore screening, the selection of hits is based on ranking compounds scoring functions fit values, which remains bottleneck VS due to insufficient accuracy. As limitations individual methods persist, a comprehensive comparison integration different may provide insights into selecting suitable for VS. Here, we...
Lung cancer is a leading cause of cancer-related deaths worldwide. NOTCH3 signaling mainly expressed in non-small cell lung carcinoma (NSCLC), and has been proposed as therapeutic target NSCLC. While, few agents for preventing or treating NSCLC via targeting are used modern clinical practice. Evodiamine (EVO), an alkaloid derived from Euodiae Fructus, possesses low toxicity long shown to exert anti-lung activity. However, the underlying mechanisms EVO not yet fully understood. In this study,...
Kinase inhibitors are widely used in antitumor research, but there still many problems such as drug resistance and off-target toxicity. A more suitable solution is to design a multitarget inhibitor with certain selectivity. Herein, computational experimental studies were applied the discovery of dual against FGFR4 EGFR. quantitative structure–property relationship (QSPR) study was carried out predict EGFR activity data set consisting 843 5088 compounds, respectively. Four different machine...
Abstract Human ether‐a‐go‐go‐related gene (hERG) K+ channel blockage may cause severe cardiac side‐effects and has become a serious issue in safety evaluation of drug candidates. Therefore, improving the ability to avoid undesirable hERG activity early stage discovery is significant importance. The purpose this study was build predictive models by deep neural networks. For each combination sampling methods descriptors, networks with different architectures were implemented classification...
Abstract Data mining methods based on machine learning play an increasingly important role in drug design and discovery. In the current work, eight including decision trees, k‐Nearest neighbor, support vector machines, random forests, extremely randomized AdaBoost, gradient boosting XGBoost were evaluated comprehensively through a case study of ACC inhibitor data sets. Internal external sets employed for cross‐validation methods. Results showed that trees model performed best was adopted as...
Covalent drugs have attracted increasing attention in recent years due to good inhibitory activity and selectivity. Targeting noncatalytic cysteines with irreversible inhibitors is a powerful approach for enhancing pharmacological potency selectivity because can form covalent bonds through their nucleophilic thiol groups. However, most human kinases multiple within the active site; accurately predict which cysteine likely of great importance but remains challenge when designing inhibitors....
Abstract The outbreak of COVID-19 has emerged as a global pandemic. unprecedented scale and severity call for rapid development effective prophylactics or therapeutics. We here reported Nanobody (Nb) phage display libraries derived from four camels immunized with the SARS-CoV-2 spike receptor-binding domain (RBD), which 381 Nbs were identified to recognize SARS-CoV-2-RBD. Furthermore, seven shown block interaction human angiotensin converting enzyme 2 (ACE2) SARS-CoV-2-RBD-variants,...