Exploring the therapeutic mechanisms of Gleditsiae Spina acting on pancreatic cancer<i>via</i>network pharmacology, molecular docking and molecular dynamics simulation

Duan, Hongtao; Zhang, Rui; Yuan, Lu; Liu, Yiyuan; Asikaer, Aiminuer; Liu, Yang; Shen, Yan

doi:10.1039/d3ra01761c

RSC Adv.

2023

DOI: 10.1039/d3ra01761c

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Exploring the therapeutic mechanisms of Gleditsiae Spina acting on pancreatic cancervianetwork pharmacology, molecular docking and molecular dynamics simulation

Hongtao Duan,

Rui Zhang,

Lu Yuan

et al.

Abstract: Exploring the active ingredients and important targets of Gleditsiae Spina for the treatment of pancreatic cancer through network pharmacology, molecular docking, and molecular dynamics simulations.

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2024

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Cited by 3 publications

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Insight into Binding and Interaction of Docking, Dynamics and Network Pharmacology to Explore the Target on Cancer Inhibitors

Gayathiri,

Prakash,

Pratheep

et al. 2024

J Pharm Innov

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Insight into Binding and Interaction of Docking, Dynamics and Network Pharmacology to Explore the Target on Cancer Inhibitors

Gayathiri,

Prakash,

Pratheep

et al. 2024

J Pharm Innov

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Network pharmacology and in vitro experimental verification unveil glycyrrhizin from glycyrrhiza glabra alleviates acute pancreatitis via modulation of MAPK and STAT3 signaling pathways

Zhang,

Asikaer,

Chen

et al. 2024

BMC Complement Med Ther

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Acute pancreatitis (AP) is a severe gastrointestinal inflammatory disease with increasing mortality and morbidity. Glycyrrhiza glabra, commonly known as Liquorice, is a widely used plant containing bioactive compounds like Glycyrrhizin, which possesses diverse medicinal properties such as anti-inflammatory, antioxidant, antiviral, and anticancer activities. The objective of this study is to investigate the active components, relevant targets, and underlying mechanisms of the traditional Chinese medicine Glycyrrhiza glabra in the treatment of AP. Utilizing various computational biology methods, we explored the potential targets and molecular mechanisms through Glycyrrhizin supplementation. Computational results indicated that Glycyrrhizin shows promising pharmacological potential, particularly with mitogen-activated protein kinase 3 (MAPK3) protein (degree: 70), forming stable complexes with Glycyrrhizin through ionic and hydrogen bonding interactions, with a binding free energy (ΔGbind) of -33.01 ± 0.08 kcal/mol. Through in vitro experiments, we validated that Glycyrrhizin improves primary pancreatic acinar cell injury by inhibiting the MAPK/STAT3/AKT signaling pathway. Overall, MAPK3 emerges as a reliable target for Glycyrrhizin’s therapeutic effects in AP treatment. This study provides novel insights into the active components and potential targets and molecular mechanisms of natural products.

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Hesperidin Alleviates Acute Necrotizing Pancreatitis by Activating SIRT1 - Molecular Docking, Molecular Dynamics Simulation, and Experimental Validation

Zhang

Lan

Chen

et al. 2024

CCHTS

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Background: Acute necrotizing pancreatitis is a serious pancreatic injury with limited effective treatments. This study aims to investigate the therapeutic effects of hesperidin on L-arginine-induced acute pancreatitis and its potential targets. Methods: The authors induced acute pancreatitis in mice by administering two hourly intraperitoneal injections of L-arginine-HCl, and evaluated the impact of hesperidin on pancreatic and lung tissues, plasma amylase activity, and myeloperoxidase content. Additionally, necrosis and mitochondrial function was tested in primary pancreatic acinar cells. The interactions between hesperidin and proteins involved in necrosis and mitochondrial dysfunction were further invested using in silico molecular docking and molecular dynamic simulations. Results: Hesperidin effectively ameliorated the severity of acute necrotizing pancreatitis by reducing plasma amylase, pancreatic MPO, serum IL-6 levels, pancreatic edema, inflammation, and pancreatic necrosis. Hesperidin also protected against acute pancreatitis-associated lung injury and prevented acinar cell necrosis, mitochondrial membrane potential loss, and ATP depletion. In addition, hesperidin exhibited a high binding affinity with SIRT1 and increased the protein levels of SIRT1. The SIRT1 inhibitor EX527 abolished the protective effect of hesperidin against necrosis in acinar cells. Conclusion: These findings indicate that hesperidin alleviates the severity of acute necrotizing pancreatitis by activating SIRT1, which may provide insight into the mechanisms of natural compounds in treating AP. Hesperidin has potential as a therapeutic agent for acute necrotizing pancreatitis and provides a new approach for novel therapeutic strategies.

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Exploring the therapeutic mechanisms of Gleditsiae Spina acting on pancreatic cancervianetwork pharmacology, molecular docking and molecular dynamics simulation

Abstract: Exploring the active ingredients and important targets of Gleditsiae Spina for the treatment of pancreatic cancer through network pharmacology, molecular docking, and molecular dynamics simulations.

Cited by 3 publications

References 61 publications

Insight into Binding and Interaction of Docking, Dynamics and Network Pharmacology to Explore the Target on Cancer Inhibitors

Insight into Binding and Interaction of Docking, Dynamics and Network Pharmacology to Explore the Target on Cancer Inhibitors

Network pharmacology and in vitro experimental verification unveil glycyrrhizin from glycyrrhiza glabra alleviates acute pancreatitis via modulation of MAPK and STAT3 signaling pathways

Hesperidin Alleviates Acute Necrotizing Pancreatitis by Activating SIRT1 - Molecular Docking, Molecular Dynamics Simulation, and Experimental Validation

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