A5070950269- HIV/AIDS drug development and treatment
- DNA and Nucleic Acid Chemistry
- HIV Research and Treatment
- Organic Light-Emitting Diodes Research
- RNA and protein synthesis mechanisms
- Protein Structure and Dynamics
- Monoclonal and Polyclonal Antibodies Research
- Computational Drug Discovery Methods
- Ubiquitin and proteasome pathways
- Protein Degradation and Inhibitors
- Drug Transport and Resistance Mechanisms
- Multiple Myeloma Research and Treatments
- Enzyme Structure and Function
- vaccines and immunoinformatics approaches
- Luminescence and Fluorescent Materials
- Organometallic Complex Synthesis and Catalysis
- Photochemistry and Electron Transfer Studies
- SARS-CoV-2 and COVID-19 Research
- Hepatitis C virus research
- Advanced biosensing and bioanalysis techniques
- Biochemical and Molecular Research
- Epigenetics and DNA Methylation
- Receptor Mechanisms and Signaling
- Adenosine and Purinergic Signaling
- Pharmacological Effects of Natural Compounds
Chengdu University
2016-2025
China Pharmaceutical University
2025
Icahn School of Medicine at Mount Sinai
2024
Ministry of Agriculture and Rural Affairs
2020-2023
Chengdu University of Technology
2023
Shanghai Institute of Materia Medica
2016-2021
Chinese Academy of Sciences
2016-2021
Shanghai Tenth People's Hospital
2021
Tongji University
2021
Xinjiang University
2020
Motivation: The coronavirus disease 2019 (COVID-19) caused by a new type of has been emerging from China and led to thousands death globally since December 2019. Despite many groups have engaged in studying the newly emerged virus searching for treatment COVID-19, understanding COVID-19 target-ligand interactions represents key chal-lenge. Herein, we introduce Docking Server, web server that predicts binding modes between targets ligands including small molecules, peptides anti-bodies....
Abstract Successive tuning of electronic, optical and lipophilic characteristics adamantane molecules are obtained by various halogen substitutions at bridgehead bridge positions adamantane. In accordance with this, surface passivated halo adamantanes dododeca dihalo exhibit impressive transport properties. all molecular complexes, electrophilicity polarizability show progressive growth from fluorine to iodine whereas vertical excitation energies also follow the same trend. Prominent sigma...
The interaction between human complement receptor type 2 (CR2) and antigen-bound C3d can bridge the innate adaptive immune systems. recently determined structure of CR2(SCR1-2):C3d complex has revealed expected binding interface CR2-C3d. In this article, wild (WT) three mutants new are studied by molecular dynamics (MD) simulations. differently decreased structural stabilities relative to WT shown be consistent with experimental data, which explained different hydrogen bond patterns at...
TAL (transcriptional activator-like) effectors (TALEs) are DNA-binding proteins, containing a modular central domain that recognizes specific DNA sequences. Recently, the crystallographic studies of TALEs revealed structure DNA-recognition domain. In this article, molecular dynamics (MD) simulations employed to study two crystal structures an 11.5-repeat TALE, in presence and absence DNA, respectively. The simulated results indicate binding RVDs (repeat-variable diresidues) with leads...
The anti-PD-L1 monoclonal antibody (mAb) targeting PD-1/PD-L1 immune checkpoint has achieved outstanding results in clinical application and become one of the most popular anti-cancer drugs. mechanism molecular recognition inhibition PD-L1 mAbs is not yet clear, which hinders subsequent design modification. In this work, trajectories nanobody/PD-L1 complexes were obtained via comparative dynamics simulations. Then, a series physicochemical parameters including hydrogen bond, dihedral angle...
BRD4 has recently emerged as a promising drug target. Therefore, identifying novel inhibitors with distinct properties could enrich their use in anticancer treatment. Guided by the cocrystal structure of hit compound 4 harboring five-membered-ring linker motif, we quickly identified lead 7, which exhibited good antitumor effects an MM.1S xenograft model oral administration. Encouraged its high potency and interesting scaffold, performed further optimization to generate potent series...
The COVID-19 pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is spreading globally and continues to rage, posing a serious threat human health life quality. Antibody therapy vaccines both have shown great efficacy in the prevention treatment of COVID-19, whose development progress adaptation range attracted wide attention. However, with emergence variant strains SARS-CoV-2, neutralization activity therapeutic or vaccine-induced antibodies may be reduced,...
Cannabinoid receptor 2 (CB2), a G protein-coupled (GPCR), is promising target for the treatment of neuropathic pain, osteoporosis, immune system, cancer, and drug abuse. The lack an experimental three-dimensional CB2 structure has hindered not only development studies conformational differences between inactive active but also rational discovery novel functional compounds targeting CB2. In this work, we constructed models both by homology modeling. Then conducted two comparative 100 ns...
Abstract Microorganisms can utilize biomass to produce valuable chemicals, showing sustainable, renewable and economic advantages compared with traditional chemical synthesis. As a potential five-carbon platform polymer monomer, 5-aminovalerate has been widely used in industrial fields such as clothes disposable goods. Here we establish an efficient whole-cell catalysis for production ethanol pretreatment. In this study, the metabolic pathway from L-lysine was constructed at cellular level...
The L-arginine (Arg)/agmatine (Agm) antiporter AdiC is a vital transport protein of the arginine-dependent extreme acid resistance system enteric bacteria. Recently, both substrate-free and Arg-bound structures were determined by X-ray crystallography. In this article, two different proteins investigated with three simple models. Gaussian network model provided information conformational changes. It found that Arg binding induces structural rearrangement in extracellular domain,...
Abstract The bromodomain and extra terminal domain (BET) family members, including BRD2, BRD3, BRD4, act as epigenetic readers to regulate gene expression. Indoleamine 2,3-dioxygenase 1 (IDO1) is an enzyme that participates in tumor immune escape primarily by catalyzing tryptophan l -kynurenine. Here, we report IDO1 a new target of the BET family. RNA profiling showed compound 9, inhibitor, reduced mRNA up seven times Ty-82 cells. differentially expressed cells its expression could be...
Accumulating evidence has shown that circular RNA (circRNA) dysregulation is involved in various types of cancer, including osteosarcoma (OS). Nevertheless, the role and mechanism circRNAs OS progression chemoresistance remain elusive. We found a novel doxorubicin-induced RNA, hsa_circ_0004674, screened by whole total transcriptome sequencing our previous study, was upregulated chemoresistant cell lines tissues also connected with patients' poor prognosis. Circ_0004674 knockdown remarkably...
As an important target for the development of novel antibiotics, UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase (LpxC) has been widely studied. Pyridone methylsulfone hydroxamate (PMH) compounds can effectively inhibit catalytic activity LpxC. In this work, three-dimensional quantitative structure-activity relationships PMH inhibitors were explored and models with good predictive ability established using comparative molecular field analysis similarity index methods. The...
Zinc-fingers play crucial roles in regulating gene expression and mediating protein-protein interactions. In this article, two different proteins (Sp1f2 FSD-1) are investigated using the Gaussian network model anisotropy elastic model. By these simple coarse-grained methods, we analyze structural stabilization establish unfolding pathway of proteins, good agreement with related experimental molecular dynamics simulation data. From analysis, it is also found that folding process zinc-finger...
New Delhi metallo-β-lactamase-1 (NDM-1) as a target for the development of anti-superbug agents, plays an important role in resistance β-lactam antibiotics and has received worldwide attention. Sulfhydryl propionic acid derivatives can effectively inhibit catalytic activity NDM-1, but quantitative structure–activity relationship (QSAR) inhibitor-target recognition mechanism both remain unclear. In this work, CoMFA CoMSIA models sulfhydryl inhibitors with high predictive ability were...
Human immunodeficiency virus type 1 (HIV-1) integrase (IN) is an important drug target for anti-acquired immune deficiency disease (AIDS) treatment and diketo-acid (DKA) inhibitors are potent selective of HIV-1 IN. Due to lack three-dimensional structures including detail interactions between IN its substrate viral DNA, the design screening platform remains incompleteness deficient. In addition, action mechanism DKA with not well understood. view high homology structure prototype foamy (PFV)...