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Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2016-02, Vol.18 (7), p.5622-5629

2016

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Discovery of novel ATAD2 bromodomain inhibitors that trigger apoptosis and autophagy in breast cells by structure-based virtual screening

Journal of enzyme inhibition and medicinal chemistry, 2020-01, Vol.35 (1), p.713-725

2020

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Oridonin Induces Oxidative Stress-mediated Cancer Cells Apoptosis via Targeting Thioredoxin Reductase

Current pharmaceutical biotechnology, 2022-11, Vol.23 (14), p.1647-1657

2022

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Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435

Antiviral research, 2012-01, Vol.93 (1), p.126-137

2012

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Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

PloS one, 2015-12, Vol.10 (12), p.e0145219-e0145219

2015

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Discovery of a novel sodium taurocholate cotransporting polypeptide (NTCP) inhibitor: Design, synthesis, and anti-proliferative activities

Chinese chemical letters, 2020-06, Vol.31 (6), p.1422-1426

2020

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Computational study on the drug resistance mechanism of hepatitis C virus NS5B RNA-dependent RNA polymerase mutants to BMS-791325 by molecular dynamics simulation and binding free energy calculations

Chemometrics and intelligent laboratory systems, 2016-05, Vol.154, p.185-193

2016

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Identifying the molecular basis of Jinhong tablets against chronic superficial gastritis via chemical profile identification and symptom-guided network pharmacology analysis

Journal of pharmaceutical analysis, 2022-02, Vol.12 (1), p.65-76

2022

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Search for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulations

PloS one, 2014-09, Vol.9 (9), p.e107837-e107837

2014

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Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulations

PloS one, 2015-05, Vol.10 (5), p.e0125899-e0125899

2015

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An integrated strategy for reducing anastomotic leakage in patients undergoing McKeown esophagectomy

Heliyon, 2024-02, Vol.10 (4), p.e26430-e26430, Article e26430

2024

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Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study

Journal of molecular modeling, 2012-09, Vol.18 (9), p.4355-4366

2012

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Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation

Antiviral research, 2011-12, Vol.92 (3), p.424-433

2011

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Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations

Journal of molecular modeling, 2011-10, Vol.17 (10), p.2465-2473

2011

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Discovery of an EP300 Inhibitor using Structure-based Virtual Screening andBioactivity Evaluation

Current pharmaceutical design, 2024-07, Vol.30 (25), p.1985-1994

2024

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Ferulin C triggers potent PAK1 and p21-mediated anti-tumor effects in breast cancer by inhibiting Tubulin polymerization in vitro and in vivo

Pharmacological research, 2020-02, Vol.152, p.104605-104605, Article 104605

2020

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Targeting thioredoxin reductase by deoxyelephantopin from Elephantopus scaber triggers cancer cell apoptosis

Archives of biochemistry and biophysics, 2021-10, Vol.711, p.109028-109028, Article 109028

2021

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Antifibrotic pyridine-containing monoterpene alkaloids from Caryopteris glutinosa

Phytochemistry (Oxford), 2022-11, Vol.203, p.113378-113378, Article 113378

2022

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Design, synthesis and biological evaluation of 1H-pyrazolo [3,4-d]pyrimidine derivatives as PAK1 inhibitors that trigger apoptosis, ER stress and anti-migration effect in MDA-MB-231 cells

European journal of medicinal chemistry, 2020-05, Vol.194, p.112220-112220, Article 112220

2020

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Design, synthesis and biological evaluation of novel SIRT3 inhibitors targeting both NAD+ and substrate binding sites for the treatment of acute myeloid leukemia

European journal of medicinal chemistry, 2024-10, Vol.276, p.116689, Article 116689

2024

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Correction: Management of esophageal cancer in patients with a right aortic arch or double aortic arch: a case series of 34 cases

Surgical endoscopy, 2024-03, Vol.38 (3), p.1663-1663

2024

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Management of esophageal cancer in patients with a right aortic arch or double aortic arch: a case series of 34 cases

Surgical endoscopy, 2024, Vol.38 (1), p.240-252

2024

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Exploring the therapeutic effects of Zingiberis Rhizoma Preparatum (Pao-Jiang) against DSS-induced ulcerative colitis in mice by metabolomics-guided analysis

Journal of Holistic Integrative Pharmacy, 2023-12, Vol.4 (4), p.272-280

2023

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Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis

Chemometrics and intelligent laboratory systems, 2016-11, Vol.158, p.91-101

2016

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Inside Back Cover: Catalytic Atroposelective Synthesis of Axially Chiral Azomethine Imines and Neuroprotective Activity Evaluation (Angew. Chem. Int. Ed. 5/2024)

Angewandte Chemie International Edition, 2024-01, Vol.63 (5), p.n/a

International ed. in English, 2024

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Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations

Discovery of novel ATAD2 bromodomain inhibitors that trigger apoptosis and autophagy in breast cells by structure-based virtual screening

Oridonin Induces Oxidative Stress-mediated Cancer Cells Apoptosis via Targeting Thioredoxin Reductase

Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435

Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

Discovery of a novel sodium taurocholate cotransporting polypeptide (NTCP) inhibitor: Design, synthesis, and anti-proliferative activities

Computational study on the drug resistance mechanism of hepatitis C virus NS5B RNA-dependent RNA polymerase mutants to BMS-791325 by molecular dynamics simulation and binding free energy calculations

Identifying the molecular basis of Jinhong tablets against chronic superficial gastritis via chemical profile identification and symptom-guided network pharmacology analysis

Search for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulations

Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulations

An integrated strategy for reducing anastomotic leakage in patients undergoing McKeown esophagectomy

Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study

Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation

Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations

Discovery of an EP300 Inhibitor using Structure-based Virtual Screening andBioactivity Evaluation

Ferulin C triggers potent PAK1 and p21-mediated anti-tumor effects in breast cancer by inhibiting Tubulin polymerization in vitro and in vivo

Targeting thioredoxin reductase by deoxyelephantopin from Elephantopus scaber triggers cancer cell apoptosis

Antifibrotic pyridine-containing monoterpene alkaloids from Caryopteris glutinosa

Design, synthesis and biological evaluation of 1H-pyrazolo [3,4-d]pyrimidine derivatives as PAK1 inhibitors that trigger apoptosis, ER stress and anti-migration effect in MDA-MB-231 cells

Design, synthesis and biological evaluation of novel SIRT3 inhibitors targeting both NAD+ and substrate binding sites for the treatment of acute myeloid leukemia

Correction: Management of esophageal cancer in patients with a right aortic arch or double aortic arch: a case series of 34 cases

Management of esophageal cancer in patients with a right aortic arch or double aortic arch: a case series of 34 cases

Exploring the therapeutic effects of Zingiberis Rhizoma Preparatum (Pao-Jiang) against DSS-induced ulcerative colitis in mice by metabolomics-guided analysis

Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis

Inside Back Cover: Catalytic Atroposelective Synthesis of Axially Chiral Azomethine Imines and Neuroprotective Activity Evaluation (Angew. Chem. Int. Ed. 5/2024)

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