A5022163147- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Crystallization and Solubility Studies
- Computational Drug Discovery Methods
- Carbohydrate Chemistry and Synthesis
- X-ray Diffraction in Crystallography
- Enzyme Structure and Function
- Glycosylation and Glycoproteins Research
- DNA and Nucleic Acid Chemistry
- Atmospheric chemistry and aerosols
- Atmospheric Ozone and Climate
- Spectroscopy and Quantum Chemical Studies
- Epigenetics and DNA Methylation
- Ionic liquids properties and applications
- Enzyme Catalysis and Immobilization
- Electrochemical Analysis and Applications
- Synthesis and biological activity
- Porphyrin Metabolism and Disorders
- Polyoxometalates: Synthesis and Applications
- Protein Structure and Dynamics
- Microbial Metabolic Engineering and Bioproduction
- DNA Repair Mechanisms
- Polyamine Metabolism and Applications
- Magnesium Alloys: Properties and Applications
- PI3K/AKT/mTOR signaling in cancer
Yangzhou University
2025
Henan University
2015-2024
Shanghai University of Traditional Chinese Medicine
2024
Zhengzhou University
2023-2024
China Coal Technology and Engineering Group Corp (China)
2024
Tiandi Science & Technology (China)
2024
BeiGene (China)
2015-2023
Wuhan University of Science and Technology
2023
Guangzhou Medical University
2023
China General Nuclear Power Corporation (China)
2022
We have developed a new method, i.e., XLOGP3, for logP computation. XLOGP3 predicts the value of query compound by using known reference as starting point. The difference in values and is then estimated an additive model. model implemented uses total 87 atom/group types two correction factors descriptors. It calibrated on training set 8199 organic compounds with reliable data through multivariate linear regression analysis. For given compound, showing highest structural similarity will be...
Summary Plants modify their development to adapt environment, protecting themselves from detrimental conditions such as chilling stress by triggering a variety of signaling pathways; however, little is known about how plants coordinate developmental patterns and responses at the molecular level. Here, we demonstrate that interacting transcription factors Os MADS 57 TB 1 directly target defense gene WRKY 94 organogenesis D14 trade off functions controlling/moderating rice tolerance cold....
Pamiparib, an investigational Poly (ADP-ribose) polymerase (PARP) inhibitor in clinical development, demonstrates excellent selectivity for both PARP1 and PARP2, superb anti-proliferation activities tumor cell lines with BRCA1/2 mutations or HR pathway deficiency (HRD). Pamiparib has good bioavailability is 16-fold more potent than olaparib efficacy study using BRCA1 mutated MDA-MB-436 breast cancer xenograft model. also shows strong anti-tumor synergy temozolomide (TMZ), a DNA alkylating...
For theoreticians, ionic liquids represent a major challenge. This is due to the fact that intermolecular interactions are particularly strong because of liquids' ionicity. This, in turn, causes subtle interplay between different scales which encoded measured macro- and mesoscopic properties also molecular electrostatic characteristics. Therefore, force fields have describe microscopic processes correctly order reproduce macroscopic accurately over large range state variables. Herein,...
Poly (ADP-ribose) polymerase (PARP) plays a significant role in DNA repair responses; therefore, this enzyme is targeted by PARP inhibitors cancer therapy. Here we have developed number of fused tetra- or pentacyclic dihydrodiazepinoindolone derivatives with excellent enzymatic and cellular PARylation inhibition activities. These efforts led to the identification pamiparib (BGB-290, 139), which displays PARP-1 PARP-2 IC50 1.3 0.9 nM, respectively. In assay, compound inhibits activity = 0.2...
Accurate prediction of protein–ligand binding free energies is important in enzyme engineering and drug discovery. The molecular mechanics/generalized Born surface area (MM/GBSA) approach widely used to estimate ligand-binding affinities, but its performance heavily relies on the accuracy energy components. A hybrid strategy combining MM/GBSA machine learning (ML) has been developed predict systems. Based terms several features associated with interactions, our ML-based scoring function,...
Abstract Esophageal squamous cell carcinoma (ESCC) possesses a poor prognosis and treatment outcome. Dysregulated metabolism contributes to unrestricted growth of multiple cancers. However, abnormal metabolism, such as highly activated pentose phosphate pathway (PPP) in the progression ESCC remains largely unknown. Herein, we report that high-mobility group AT-hook 1 (HMGA1), structural transcriptional factor involved chromatin remodeling, promoted development by upregulating PPP. We found...
Abstract Gamma-carboxylation, catalyzed by γ-glutamyl carboxylase (GGCX), is a critical post-translational modification essential for the biological activity of vitamin K-dependent proteins (VKDPs). Mutations in GGCX, depending on their specific location, result coagulation factor deficiency type 1 (VKCFD1), which encompasses broad spectrum clinical manifestations ranging from mild to severe, including bleeding disorders, osteoporosis, and vascular calcification. The limited knowledge GGCX’s...
The effect of a naphthalimide pharmacophore coupled with diverse substituents on the interaction between naphthalimide-polyamine conjugates 1–4 and bovine serum albumin (BSA) was studied by UV absorption, fluorescence circular dichroism (CD) spectroscopy under physiological conditions (pH = 7.4). observed spectral quenching BSA compounds indicated that they could bind to BSA. Furthermore, caloric fluorescent tests revealed mechanisms 1–3 were basically static type, but compound 4 closer...
The mutation of K-RAS represents one the most frequent genetic alterations in cancer. Targeting downstream effectors RAS, including MEK and ERK, has limited clinical success cancer patients with mutations. reduced sensitivity K-RAS-mutated cells to certain inhibitors (MEKi) is associated feedback phosphorylation by C-RAF reactivation mitogen-activated protein kinase (MAPK) signaling. Here, we report that RAF dimer lifirafenib (BGB-283) compound C show a strong synergistic effect MEKi,...
Acetylcholinesterase (AChE) is a key target for the current symptomatic treatment of Alzheimer's disease, and galantamine clinical anticholinesterase drug with transiently acting characteristic good selectivity AChE. The present theoretical-experimental work improves drug's residence time without reducing inhibition effect, thus providing crucial breakthrough modifying inhibitor AChE better kinetic behavior. static binding dynamic delivery properties acquired from atomic view reveal that...
Biodegradable magnesium alloy stents have great application potential in the treatment of cardiovascular diseases. However, bare are still limited by some problems such as too fast degradation, poor hemocompatibility, and inability to regulate behaviors vascular cells clinical applications. Surface modifications highly requested improve corrosion resistance biocompatibility stents. Herein, a fucoidan-based coating consisting MgF2 layer, polydopamine (PDA) fucoidan was constructed on...
The molecular polarization in a 1,3-dimethylimidazolium chloride ([DMIM][Cl]) ionic liquid is analyzed for bulk via the Car-Parrinello approach. analysis reveals that electric dipole moments of cations and anions are characterized by large fluctuations, however these primarily due to molecules immediate surroundings. These results on one hand shed light some basic physical chemical features this liquid, other represent fundamental handle development accurate classical force fields; aspect...
The 1,3-dimethyl imidazolium chloride [MMIM]Cl is an example of ionic liquid and frequently studied in literature. In this article using ab initio method [second order Moller-Plesset perturbation theory (MP2), density functional (DFT)] classical force field approach with the aim looking at some properties on different scales. Selected are methods compared to each other. comparison between results obtained MP2 DFT allows us comment validity latter thus its employment larger systems. On other...
The studies on drug-protein interactions (DPIs) had significant for drug repositioning, discovery, and clinical medicine. biochemical experimentation (in vitro) requires a long time high cost to be confirmed because it is difficult estimate. Therefore, feasible solution predict DPIs efficiently with computers. We propose link prediction method based interaction (DPI) local structural similarity (DLS) predicting the DPIs. DLS combines binary network structure ten-fold cross-validation was...