A5031115758- Lung Cancer Treatments and Mutations
- Cytokine Signaling Pathways and Interactions
- Computational Drug Discovery Methods
- Receptor Mechanisms and Signaling
- Protein Structure and Dynamics
- Cancer Mechanisms and Therapy
- RNA modifications and cancer
- Machine Learning in Materials Science
- Animal Disease Management and Epidemiology
- Scientific Computing and Data Management
- Viral Infections and Immunology Research
- Viral Infectious Diseases and Gene Expression in Insects
- Hydrology and Watershed Management Studies
- Chemical Synthesis and Analysis
- Distributed and Parallel Computing Systems
- Genetics, Bioinformatics, and Biomedical Research
- Cancer therapeutics and mechanisms
- Cell Image Analysis Techniques
- Enzyme Structure and Function
- Environmental Monitoring and Data Management
- Drug Transport and Resistance Mechanisms
- Mass Spectrometry Techniques and Applications
- Neuropeptides and Animal Physiology
- HIV/AIDS drug development and treatment
- Monoclonal and Polyclonal Antibodies Research
Lanzhou University
2016-2025
Guangdong University of Technology
2022-2024
Shenyang Medical College
2024
Lanzhou City University
2019
Institute of Molecular Biology
2019
Commonwealth Scientific and Industrial Research Organisation
2019
CSIRO Land and Water
2012-2017
Changchun University of Technology
2015
Jilin University
2015
Shanghai Jiao Tong University
2013-2015
Deep learning is an important branch of artificial intelligence that has been successfully applied into medicine and two-dimensional ligand design. The three-dimensional (3D) generation in the 3D pocket protein target interesting challenging issue for drug design by deep learning. Here, MolAICal software introduced to supply a way generating drugs targets combining with merits model classical algorithm. mainly contains two modules In first module MolAICal, it employs genetic algorithm,...
Abstract De novo drug design is a stationary way to build novel ligands in the confined pocket of receptor by assembling atoms or fragments, while molecular dynamics (MD) simulation dynamical study interaction mechanism between and receptors based on force field. MD are effective tools for discovery. With development technology, deep learning methods, interpretable machine (IML) have emerged research area design. Deep methods IML can be used further improve efficiency accuracy de...
Epidermal growth factor receptor (EGFR) is a clinical therapeutic target to treat subset of non-small cell lung cancer (NSCLC) harboring EGFR mutants. However, some patients with similar kind mutation show intrinsic resistance tyrosine kinase inhibitors (TKI). It indicates that other key molecules are involved in the survival these cells. We showed here 2-[(aminocarbonyl)amino]-5 -(4-fluorophenyl)-3- thiophenecarboxamide (TPCA-1), previously reported inhibitor IκB kinases (IKK), blocked...
Most proinflammatory actions of C-reactive protein (CRP) are only expressed following dissociation its native pentameric assembly into monomeric form (mCRP). However, little is known about what underlies the greatly enhanced activities mCRP. Here we show that a single sequence motif, i.e. cholesterol binding (CBS; a.a. 35–47), responsible for mediating interactions mCRP with diverse ligands. The to lipoprotein component ApoB, complement C1q, extracellular matrix components fibronectin and...
Recently, small-molecule compounds have been reported to block the PD-1/PD-L1 interaction by inducing dimerization of PD-L1. All these inhibitors had a common scaffold and interacted with cavity formed two PD-L1 monomers. This special interactive mode provided clues for structure-based drug design, however, also showed limitations discovery new scaffolds. In this study, we revealed structure-activity relationship current targeting predicting their binding unbinding mechanism via conventional...
The fairness of long-term self-renewal and robust cell proliferation limits the applications human mesenchymal stem cells (hMSCs) in regenerative medicine. Inducing hMSCs from human-induced pluripotent (hiPSCs), which have advantages autogenous no number issues, is highly valuable. However, current induction methods using FBS-containing culture medium problems, including immunogenicity, microbial contamination, low efficiency. To solve these we propose a chemically defined protocol...
The reported crystal structures of β2 adrenergic receptor (β2AR) reveal that the open and closed states water channel are correlated with inactive active conformations β2AR. However, more details about process by which affected to conformational change β2AR remain illusive. In this work, molecular dynamics simulations performed study dynamical induced inverse agonist ICI 118,551. Markov state model analysis free energy calculation employed explore close channel. simulation results show...
Abstract As co‐chaperones of the 90‐kDa heat shock protein(HSP90), FK506 binding protein 51 (FKBP51) and 52 (FKBP52) modulate maturation steroid hormone receptor through their specific FK1 domains (FKBP12‐like domain 1). The inhibitors targeting are potential therapies for endocrine‐related physiological disorders. However, structural conservation between FKBP51 FKBP52 make it difficult to obtain satisfactory selectivity in FK506‐based drug design. Fortunately, a series iFit ligands...
Artificial intelligence can train the related known drug data into deep learning models for design, while classical algorithms design drugs through established and predefined procedures. Both have their merits design. Here, webserver WADDAICA is built to employ advantage of model The mainly contains two modules. In first module, provides scaffold hopping compounds modify or new novel drugs. which used in shows a good scoring power based on PDBbind database. second supplies functions...
Deep learning is a sub-discipline of artificial intelligence that uses neural networks, machine technique, to extract patterns and make predictions from large datasets. In recent years, it has achieved rapid development widely used in numerous disciplines with fruitful results. Learning valuable information complex, high-dimensional, heterogeneous biomedical data key challenge transforming healthcare. this review, we provide an overview emerging deep-learning techniques, COVID-19 research...
The Tri-Level parallel programming pattern of MPI+OpenMP+CUDA, which enables better speedup for applications on popular multi-core architecture cluster, is increasingly admired by research institutions and companies. interaction particles molecular dynamics simulation needs extensive calculation, will also increases with the extension system. Therefore higher performance computing capability storage ability current high computer required. As one main softwares simulation, GROMACS can be used...
The accumulation of intrinsically disordered α‐synuclein (αS) protein that can form β‐sheet‐rich fibrils is linked to Parkinson's disease. (−)‐Epigallocatechin‐3‐gallate ( EGCG ) the most abundant active component in green tea and inhibit fibrillation αS. elucidation this molecular mechanism will be helpful understand inhibition αS also find more potential small molecules aggregation In work, study influence on structure identification their possible binding mode, dynamics simulations...
Activation of human free fatty acid receptor 1 (FFAR1, also called hGPR40) enhances insulin secretion in a glucose-dependent manner. Hence, the development selective agonist targeting hGPR40 has been proposed as therapeutic strategy type 2 diabetes mellitus. Some agonists were reported. The radioligand-binding studies and crystal structures reveal that there are multiple sites on GPR40, exists positive binding cooperativity between partial MK-8666 full allosteric (AgoPAM) AP8. In this work,...
C–C chemokine receptor type 5 (CCR5) is the co-receptor of human immunodeficiency virus 1 (HIV-1) and plays an important role in HIV-1 infection. Maraviroc has been proved to be effective for anti-HIV-1 by targeting CCR5. Understanding detailed interaction mechanism between CCR5 will great help rational design a more potential inverse agonist block Here, we performed molecular dynamics (MD) simulation accelerated MD (aMD) study based on recently reported crystal structure. The results...
Abstract Metabotropic glutamate receptor 1 (mGlu ), which belongs to class C G protein-coupled receptors (GPCRs), can be coupled with protein transfer extracellular signal by dimerization and allosteric regulation. Unraveling the dimer packing mechanism of great help for understanding specific regulatory designing more potential negative modulator (NAM). Here, we report molecular dynamics simulation studies modulation FITM on wild type, T815M Y805A mutants mGlu through weak interaction...