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Molecular Dynamics Investigations Suggest a Non-specific Recognition Strategy of 14-3-3σ Protein by Tweezer: Implication for the Inhibition Mechanism

Frontiers in chemistry, 2019-04, Vol.7, p.237-237

2019

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Lactylation: The emerging frontier in post-translational modification

Frontiers in genetics, 2024-06, Vol.15, p.1423213

2024

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Evaluating the efficacy and timing of blood purification modalities in early-stage hyperlipidemic acute pancreatitis treatment

Lipids in health and disease, 2023-11, Vol.22 (1), p.1-208, Article 208

2023

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Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics

Frontiers in chemistry, 2022-05, Vol.10, p.921695-921695

2022

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Purification and biochemical characterization of FrsA protein from Vibrio vulnificus as an esterase

PloS one, 2019-04, Vol.14 (4), p.e0215084-e0215084

2019

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Safety and feasibility of laparoscopic radical resection for bismuth types III and IV hilar cholangiocarcinoma: a single-center experience from China

Frontiers in oncology, 2023, Vol.13, p.1280513-1280513

2023

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Dasatinib–SIK2 Binding Elucidated by Homology Modeling, Molecular Docking, and Dynamics Simulations

ACS omega, 2021-04, Vol.6 (16), p.11025-11038

2021

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Identification of abemaciclib derivatives targeting cyclin-dependent kinase 4 and 6 using molecular dynamics, binding free energy calculation, synthesis, and pharmacological evaluation

Frontiers in pharmacology, 2023-05, Vol.14, p.1154654-1154654

2023

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Interactions between curcumin and human salt-induced kinase 3 elucidated from computational tools and experimental methods

Frontiers in pharmacology, 2023-04, Vol.14, p.1116098-1116098

2023

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GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1)

Frontiers in chemistry, 2018-11, Vol.6, p.564-564

2018

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Molecular dynamics simulations of the conformational plasticity in the active pocket of salt-inducible kinase 2 (SIK2) multi-state binding with bosutinib

Computational and structural biotechnology journal, 2022-01, Vol.20, p.2574-2586

2022

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Novel organoid construction strategy for non-involuting congenital hemangioma for drug validation

Journal of biological engineering, 2023-04, Vol.17 (1), p.32-32, Article 32

2023

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Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations

Chinese journal of chemical physics, 2021-12, Vol.34 (6), p.814-824

2021

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Selectivity Mechanism of Pyrrolopyridone Analogues Targeting Bromodomain 2 of Bromodomain-Containing Protein 4 from Molecular Dynamics Simulations

ACS omega, 2023-09, Vol.8 (37), p.33658-33674

2023

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QM/MM investigation of the catalytic mechanism of processive endoglucanase Cel9G from Clostridium cellulovorans

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (19), p.11919-11930

2022

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QM/MM investigation of the catalytic mechanism of processive endoglucanase Cel9G from

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (19), p.11919-1193

2022

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Degrading FLT3-ITD protein by proteolysis targeting chimera (PROTAC)

Bioorganic chemistry, 2022-02, Vol.119, p.105508-105508, Article 105508

2022

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Design, synthesis, and pharmacological evaluation of 2-(1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl)ethan-1-ol analogs as novel glutaminase 1 inhibitors

European journal of medicinal chemistry, 2022-12, Vol.243, p.114686-114686, Article 114686

2022

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Design, synthesis, and biological evaluation of novel covalent inhibitors targeting focal adhesion kinase

Bioorganic & medicinal chemistry letters, 2021-12, Vol.54, p.128433-128433, Article 128433

2021

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Discovery, Optimization, and Evaluation of Quinazolinone Derivatives with Novel Linkers as Orally Efficacious Phosphoinositide-3-Kinase Delta Inhibitors for Treatment of Inflammatory Diseases

Journal of medicinal chemistry, 2021-07, Vol.64 (13), p.8951-8970

2021

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Identification and optimization of piperine analogues as neuroprotective agents for the treatment of Parkinson’s disease via the activation of Nrf2/keap1 pathway

European journal of medicinal chemistry, 2020-08, Vol.199, p.112385, Article 112385

2020

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The binding mechanism of NHWD-870 to bromodomain-containing protein 4 based on molecular dynamics simulations and free energy calculation

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (8), p.5125-5137

2022

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Exploring the stability of inhibitor binding to SIK2 using molecular dynamics simulation and binding free energy calculation

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (23), p.13216-13227

2021

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Discovery of Potent and Selective Receptor-Interacting Serine/Threonine Protein Kinase 2 (RIPK2) Inhibitors for the Treatment of Inflammatory Bowel Diseases (IBDs)

Journal of medicinal chemistry, 2022-07, Vol.65 (13), p.9312-9327

2022

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Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations

Journal of biomolecular structure & dynamics, 2023-12, Vol.41 (18), p.8654-8670

2023

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Molecular Dynamics Investigations Suggest a Non-specific Recognition Strategy of 14-3-3σ Protein by Tweezer: Implication for the Inhibition Mechanism

Lactylation: The emerging frontier in post-translational modification

Evaluating the efficacy and timing of blood purification modalities in early-stage hyperlipidemic acute pancreatitis treatment

Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics

Purification and biochemical characterization of FrsA protein from Vibrio vulnificus as an esterase

Safety and feasibility of laparoscopic radical resection for bismuth types III and IV hilar cholangiocarcinoma: a single-center experience from China

Dasatinib–SIK2 Binding Elucidated by Homology Modeling, Molecular Docking, and Dynamics Simulations

Identification of abemaciclib derivatives targeting cyclin-dependent kinase 4 and 6 using molecular dynamics, binding free energy calculation, synthesis, and pharmacological evaluation

Interactions between curcumin and human salt-induced kinase 3 elucidated from computational tools and experimental methods

GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1)

Molecular dynamics simulations of the conformational plasticity in the active pocket of salt-inducible kinase 2 (SIK2) multi-state binding with bosutinib

Novel organoid construction strategy for non-involuting congenital hemangioma for drug validation

Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations

Selectivity Mechanism of Pyrrolopyridone Analogues Targeting Bromodomain 2 of Bromodomain-Containing Protein 4 from Molecular Dynamics Simulations

QM/MM investigation of the catalytic mechanism of processive endoglucanase Cel9G from Clostridium cellulovorans

QM/MM investigation of the catalytic mechanism of processive endoglucanase Cel9G from

Degrading FLT3-ITD protein by proteolysis targeting chimera (PROTAC)

Design, synthesis, and pharmacological evaluation of 2-(1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl)ethan-1-ol analogs as novel glutaminase 1 inhibitors

Design, synthesis, and biological evaluation of novel covalent inhibitors targeting focal adhesion kinase

Discovery, Optimization, and Evaluation of Quinazolinone Derivatives with Novel Linkers as Orally Efficacious Phosphoinositide-3-Kinase Delta Inhibitors for Treatment of Inflammatory Diseases

Identification and optimization of piperine analogues as neuroprotective agents for the treatment of Parkinson’s disease via the activation of Nrf2/keap1 pathway

The binding mechanism of NHWD-870 to bromodomain-containing protein 4 based on molecular dynamics simulations and free energy calculation

Exploring the stability of inhibitor binding to SIK2 using molecular dynamics simulation and binding free energy calculation

Discovery of Potent and Selective Receptor-Interacting Serine/Threonine Protein Kinase 2 (RIPK2) Inhibitors for the Treatment of Inflammatory Bowel Diseases (IBDs)

Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations

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