UB Paderborn / Katalog / Suche / in CDI

Interactions between Inhibitors and 5-Lipoxygenase: Insights from Gaussian Accelerated Molecular Dynamics and Markov State Models

International journal of molecular sciences, 2024-08, Vol.25 (15), p.8295

2024

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Computational Insights into Reproductive Toxicity: Clustering, Mechanism Analysis, and Predictive Models

International journal of molecular sciences, 2024-07, Vol.25 (14), p.7978

2024

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Study on the Mechanism of Interaction between Dipeptidyl Peptidase 4 and Inhibitory Peptides Based on Gaussian Accelerated Molecular Dynamic Simulation

International journal of molecular sciences, 2024-01, Vol.25 (2), p.839

2024

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Network Pharmacology Combined with Machine Learning to Reveal the Action Mechanism of Licochalcone Intervention in Liver Cancer

International journal of molecular sciences, 2023-11, Vol.24 (21), p.15935

2023

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Investigating the Vital Role of the Identified Abietic Acid from Helianthus annuus L. Calathide Extract against Hyperuricemia via Human Embryonic Kidney 293T Cell Model

Molecules (Basel, Switzerland), 2023-06, Vol.28 (13), p.5141

2023

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In Silico Discovery of Anticancer Peptides from Sanghuang

International journal of molecular sciences, 2022-11, Vol.23 (22), p.13682

2022

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Functionalized Fullerene Potentially Inhibits SARS-CoV-2 Infection by Modulating Spike Protein Conformational Changes

International journal of molecular sciences, 2023-10, Vol.24 (19), p.14471

2023

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Unveiling Anti-Diabetic Potential of Baicalin and Baicalein from Baikal Skullcap: LC-MS, In Silico, and In Vitro Studies

International journal of molecular sciences, 2024-04, Vol.25 (7), p.3654

2024

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Mlp4green: A Binary Classification Approach Specifically for Green Odor

International journal of molecular sciences, 2024-03, Vol.25 (6), p.3515

2024

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Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidase

Scientific reports, 2024-01, Vol.14 (1), p.174-174, Article 174

2024

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Mulberry Leaf Compounds and Gut Microbiota in Alzheimer's Disease and Diabetes: A Study Using Network Pharmacology, Molecular Dynamics Simulation, and Cellular Assays

International journal of molecular sciences, 2024-04, Vol.25 (7), p.4062

2024

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Molecular Dynamics Simulations Study of the Interactions between Human Dipeptidyl-Peptidase III and Two Substrates

Molecules (Basel, Switzerland), 2021-10, Vol.26 (21), p.6492

2021

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Identification of Scopoletin and Chlorogenic Acid as Potential Active Components in Sunflower Calathide Enzymatically Hydrolyzed Extract towards Hyperuricemia

Applied sciences, 2021-11, Vol.11 (21), p.10306

2021

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Extraction, Radical Scavenging Activities, and Chemical Composition Identification of Flavonoids from Sunflower ( Helianthus annuus L.) Receptacles

Molecules (Basel, Switzerland), 2021-01, Vol.26 (2), p.403

2021

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Network pharmacology and experiment indicated that medicinal food homologous components play important roles in insomnia

Food frontiers, 2023-12, Vol.4 (4), p.1859-1877

2023

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Targeting N-Terminal Human Maltase-Glucoamylase to Unravel Possible Inhibitors Using Molecular Docking, Molecular Dynamics Simulations, and Adaptive Steered Molecular Dynamics Simulations

Frontiers in chemistry, 2021-08, Vol.9, p.711242-711242

2021

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The Active Components of Sunflower ( Helianthus annuus L.) Calathide and the Effects on Urate Nephropathy Based on COX-2/PGE2 Signaling Pathway and the Urate Transporter URAT1, ABCG2, and GLUT9

Frontiers in nutrition (Lausanne), 2022-01, Vol.8, p.769555-769555

2022

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Conformational Changes of Glutamine 5'-Phosphoribosylpyrophosphate Amidotransferase for Two Substrates Analogue Binding: Insight from Conventional Molecular Dynamics and Accelerated Molecular Dynamics Simulations

Frontiers in chemistry, 2021-02, Vol.9, p.640994-640994

2021

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Arbutin increases Caenorhabditis elegans longevity and stress resistance

PeerJ (San Francisco, CA), 2017-12, Vol.5, p.e4170-e4170, Article e4170

2017

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Ru(bpy)32+‐Enabled Cell‐Surface Photocatalytic Proximity Labeling toward More Efficient Capture of Physically Interacting Cells

Angewandte Chemie International Edition, 2023-07, Vol.62 (28), p.n/a

International ed. in English, 2023

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Ru(bpy) 3 2+ -Enabled Cell-Surface Photocatalytic Proximity Labeling toward More Efficient Capture of Physically Interacting Cells

Angewandte Chemie International Edition, 2023-07, Vol.62 (28), p.e202303014-e202303014

2023

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Using Gaussian accelerated molecular dynamics combined with Markov state models to explore the mechanism of action of new oral inhibitors on Complex I

Computers in biology and medicine, 2024-07, Vol.177, p.108598-108598, Article 108598

2024

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Elucidating the structural basis of vitamin B12 derivatives as novel potent inhibitors of PTP1B: Insights from inhibitory mechanisms using Gaussian accelerated molecular dynamics (GaMD) and in vitro study

International journal of biological macromolecules, 2024-05, Vol.268, p.131902-131902, Article 131902

2024

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Molecular insights into chronic atrophic gastritis treatment: Coptis chinensis Franch studied via network pharmacology, molecular dynamics simulation and experimental analysis

Computers in biology and medicine, 2024-08, Vol.178, p.108804, Article 108804

2024

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Investigating the Vital Role of the Identified Abietic Acid from IHelianthus annuus/I L. Calathide Extract against Hyperuricemia via Human Embryonic Kidney 293T Cell Model

Molecules (Basel, Switzerland), 2023-06, Vol.28 (13)

2023

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Interactions between Inhibitors and 5-Lipoxygenase: Insights from Gaussian Accelerated Molecular Dynamics and Markov State Models

Computational Insights into Reproductive Toxicity: Clustering, Mechanism Analysis, and Predictive Models

Study on the Mechanism of Interaction between Dipeptidyl Peptidase 4 and Inhibitory Peptides Based on Gaussian Accelerated Molecular Dynamic Simulation

Network Pharmacology Combined with Machine Learning to Reveal the Action Mechanism of Licochalcone Intervention in Liver Cancer

Investigating the Vital Role of the Identified Abietic Acid from Helianthus annuus L. Calathide Extract against Hyperuricemia via Human Embryonic Kidney 293T Cell Model

In Silico Discovery of Anticancer Peptides from Sanghuang

Functionalized Fullerene Potentially Inhibits SARS-CoV-2 Infection by Modulating Spike Protein Conformational Changes

Unveiling Anti-Diabetic Potential of Baicalin and Baicalein from Baikal Skullcap: LC-MS, In Silico, and In Vitro Studies

Mlp4green: A Binary Classification Approach Specifically for Green Odor

Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidase

Mulberry Leaf Compounds and Gut Microbiota in Alzheimer's Disease and Diabetes: A Study Using Network Pharmacology, Molecular Dynamics Simulation, and Cellular Assays

Molecular Dynamics Simulations Study of the Interactions between Human Dipeptidyl-Peptidase III and Two Substrates

Identification of Scopoletin and Chlorogenic Acid as Potential Active Components in Sunflower Calathide Enzymatically Hydrolyzed Extract towards Hyperuricemia

Extraction, Radical Scavenging Activities, and Chemical Composition Identification of Flavonoids from Sunflower ( Helianthus annuus L.) Receptacles

Network pharmacology and experiment indicated that medicinal food homologous components play important roles in insomnia

Targeting N-Terminal Human Maltase-Glucoamylase to Unravel Possible Inhibitors Using Molecular Docking, Molecular Dynamics Simulations, and Adaptive Steered Molecular Dynamics Simulations

The Active Components of Sunflower ( Helianthus annuus L.) Calathide and the Effects on Urate Nephropathy Based on COX-2/PGE2 Signaling Pathway and the Urate Transporter URAT1, ABCG2, and GLUT9

Conformational Changes of Glutamine 5'-Phosphoribosylpyrophosphate Amidotransferase for Two Substrates Analogue Binding: Insight from Conventional Molecular Dynamics and Accelerated Molecular Dynamics Simulations

Arbutin increases Caenorhabditis elegans longevity and stress resistance

Ru(bpy)32+‐Enabled Cell‐Surface Photocatalytic Proximity Labeling toward More Efficient Capture of Physically Interacting Cells

Ru(bpy) 3 2+ -Enabled Cell-Surface Photocatalytic Proximity Labeling toward More Efficient Capture of Physically Interacting Cells

Using Gaussian accelerated molecular dynamics combined with Markov state models to explore the mechanism of action of new oral inhibitors on Complex I

Elucidating the structural basis of vitamin B12 derivatives as novel potent inhibitors of PTP1B: Insights from inhibitory mechanisms using Gaussian accelerated molecular dynamics (GaMD) and in vitro study

Molecular insights into chronic atrophic gastritis treatment: Coptis chinensis Franch studied via network pharmacology, molecular dynamics simulation and experimental analysis

Investigating the Vital Role of the Identified Abietic Acid from IHelianthus annuus/I L. Calathide Extract against Hyperuricemia via Human Embryonic Kidney 293T Cell Model

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