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Discovery of the Inhibitor Targeting the SLC7A11/xCT Axis through In Silico and In Vitro Experiments

International journal of molecular sciences, 2024-08, Vol.25 (15), p.8284

2024

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Synthesis, α-glucosidase inhibitory activity, and molecular dynamic simulation of 6-chloro-2-methoxyacridine linked to triazole derivatives

Scientific reports, 2024-07, Vol.14 (1), p.17338-12, Article 17338

2024

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Deciphering the Role of Trehalose in Chroococcidiopsis sp. 029's High-Desiccation Resistance: Sequence Determination, Structural Modelling and Simulative Analysis of the 30S Ribosomal Subunit

Molecules (Basel, Switzerland), 2024-07, Vol.29 (15), p.3486

2024

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Unveiling Allosteric Regulation and Binding Mechanism of BRD9 through Molecular Dynamics Simulations and Markov Modeling

Molecules (Basel, Switzerland), 2024-08, Vol.29 (15), p.3496

2024

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Enhancing cellulose-stabilized multiphase/Pickering emulsions systems: A molecular dynamics perspective

International journal of biological macromolecules, 2024-10, Vol.277 (Pt 4), p.134244, Article 134244

2024

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Design of multi-epitope vaccine against porcine rotavirus using computational biology and molecular dynamics simulation approaches

Virology journal, 2024-07, Vol.21 (1), p.160-19, Article 160

2024

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Revealing the pH-dependent conformational changes in sol g 2.1 protein and potential ligands binding

Scientific reports, 2024-09, Vol.14 (1), p.21179-17, Article 21179

2024

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Inhibitor binding and disruption of coupled motions in MmpL3 protein: Unraveling the mechanism of trehalose monomycolate transport

Protein science, 2024-10, Vol.33 (10), p.e5166-n/a

2024

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Molecular Dynamics Simulations of the miR-155 Duplex: Impact of Ionic Strength on Structure and Na + and Cl - Ion Distribution

Molecules (Basel, Switzerland), 2024-09, Vol.29 (17), p.4246

Bizzarri, Anna Rita

2024

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Preliminary exploration of the anti-ovarian cancer activity of peptides derived from bovine bone collagen hydrolysate and its related mechanisms

International journal of biological macromolecules, 2024-10, Vol.277 (Pt 2), p.134198, Article 134198

2024

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High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Açaí Constituents against NLRP3 Inflammasome

International journal of molecular sciences, 2024-08, Vol.25 (15), p.8112

2024

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Structure-based drug-development study against fibroblast growth factor receptor 2: molecular docking and Molecular dynamics simulation approaches

Scientific reports, 2024-08, Vol.14 (1), p.19439-13, Article 19439

2024

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Exploration of the mechanism of temperature influence on bitter taste of theacrine by activating human bitter taste receptor hTAS2R14

Food research international, 2024-10, Vol.193, p.114857, Article 114857

2024

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Preparation and Molecular Dynamic Simulation of Superfine CL-20/TNT Cocrystal Based on the Opposite Spray Method

International journal of molecular sciences, 2024-08, Vol.25 (17), p.9501

2024

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Development of a sensitive ds-DNA/Au NPs/ PGE biosensor for determination of Buprenorphine using electrochemical and molecular dynamic simulation investigation

Bioelectrochemistry (Amsterdam, Netherlands), 2024-12, Vol.160, p.108783, Article 108783

2024

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Molecular Dynamics Simulation Combined with Neural Relationship Inference and Markov Model to Reveal the Relationship between Conformational Regulation and Bioluminescence Properties of Gaussia Luciferase

Molecules (Basel, Switzerland), 2024-08, Vol.29 (17), p.4029

2024

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Bayesian reweighting of biomolecular structural ensembles using heterogeneous cryo-EM maps with the cryoENsemble method

Scientific reports, 2024-08, Vol.14 (1), p.18149-16, Article 18149

2024

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Computational investigations of potential inhibitors of monkeypox virus envelope protein E8 through molecular docking and molecular dynamics simulations

Scientific reports, 2024-08, Vol.14 (1), p.19585-18

2024

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Exploring the potential mechanisms of Rehmannia glutinosa in treating sepsis based on network pharmacology

BMC infectious diseases, 2024-08, Vol.24 (1), p.893-18, Article 893

2024

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Discovery of Indole-Thiourea Derivatives as Tyrosinase Inhibitors: Synthesis, Biological Evaluation, Kinetic Studies, and In Silico Analysis

International journal of molecular sciences, 2024-09, Vol.25 (17), p.9636

2024

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Assessment of the in vitro anti-diabetic activity with molecular dynamic simulations of limonoids isolated from Adalia lemon peels

Scientific reports, 2024-09, Vol.14 (1), p.21478-19, Article 21478

2024

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A novel mRNA multi-epitope vaccine of Acinetobacter baumannii based on multi-target protein design in immunoinformatic approach

BMC genomics, 2024-08, Vol.25 (1), p.791-22

2024

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Disrupting protease and deubiquitinase activities of SARS-CoV-2 papain-like protease by natural and synthetic products discovered through multiple computational and biochemical approaches

International journal of biological macromolecules, 2024-10, Vol.277 (Pt 4), p.134476, Article 134476

2024

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Martini 3 Coarse-Grained Model for the Cofactors Involved in Photosynthesis

International journal of molecular sciences, 2024-07, Vol.25 (14), p.7947

2024

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Exploring glutathione transferase and Cathepsin L-like proteinase for designing of epitopes-based vaccine against Fasciola hepatica by immunoinformatics and biophysics studies

Frontiers in immunology, 2024-09, Vol.15, p.1478107

2024

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Discovery of the Inhibitor Targeting the SLC7A11/xCT Axis through In Silico and In Vitro Experiments

Synthesis, α-glucosidase inhibitory activity, and molecular dynamic simulation of 6-chloro-2-methoxyacridine linked to triazole derivatives

Deciphering the Role of Trehalose in Chroococcidiopsis sp. 029's High-Desiccation Resistance: Sequence Determination, Structural Modelling and Simulative Analysis of the 30S Ribosomal Subunit

Unveiling Allosteric Regulation and Binding Mechanism of BRD9 through Molecular Dynamics Simulations and Markov Modeling

Enhancing cellulose-stabilized multiphase/Pickering emulsions systems: A molecular dynamics perspective

Design of multi-epitope vaccine against porcine rotavirus using computational biology and molecular dynamics simulation approaches

Revealing the pH-dependent conformational changes in sol g 2.1 protein and potential ligands binding

Inhibitor binding and disruption of coupled motions in MmpL3 protein: Unraveling the mechanism of trehalose monomycolate transport

Molecular Dynamics Simulations of the miR-155 Duplex: Impact of Ionic Strength on Structure and Na + and Cl - Ion Distribution

Preliminary exploration of the anti-ovarian cancer activity of peptides derived from bovine bone collagen hydrolysate and its related mechanisms

High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Açaí Constituents against NLRP3 Inflammasome

Structure-based drug-development study against fibroblast growth factor receptor 2: molecular docking and Molecular dynamics simulation approaches

Exploration of the mechanism of temperature influence on bitter taste of theacrine by activating human bitter taste receptor hTAS2R14

Preparation and Molecular Dynamic Simulation of Superfine CL-20/TNT Cocrystal Based on the Opposite Spray Method

Development of a sensitive ds-DNA/Au NPs/ PGE biosensor for determination of Buprenorphine using electrochemical and molecular dynamic simulation investigation

Molecular Dynamics Simulation Combined with Neural Relationship Inference and Markov Model to Reveal the Relationship between Conformational Regulation and Bioluminescence Properties of Gaussia Luciferase

Bayesian reweighting of biomolecular structural ensembles using heterogeneous cryo-EM maps with the cryoENsemble method

Computational investigations of potential inhibitors of monkeypox virus envelope protein E8 through molecular docking and molecular dynamics simulations

Exploring the potential mechanisms of Rehmannia glutinosa in treating sepsis based on network pharmacology

Discovery of Indole-Thiourea Derivatives as Tyrosinase Inhibitors: Synthesis, Biological Evaluation, Kinetic Studies, and In Silico Analysis

Assessment of the in vitro anti-diabetic activity with molecular dynamic simulations of limonoids isolated from Adalia lemon peels

A novel mRNA multi-epitope vaccine of Acinetobacter baumannii based on multi-target protein design in immunoinformatic approach

Disrupting protease and deubiquitinase activities of SARS-CoV-2 papain-like protease by natural and synthetic products discovered through multiple computational and biochemical approaches

Martini 3 Coarse-Grained Model for the Cofactors Involved in Photosynthesis

Exploring glutathione transferase and Cathepsin L-like proteinase for designing of epitopes-based vaccine against Fasciola hepatica by immunoinformatics and biophysics studies

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