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Network Pharmacology Prediction and Experimental Validation of Trichosanthes-Fritillaria thunbergii Action Mechanism Against Lung Adenocarcinoma
Published on: March 3, 2023
Integrated Network Pharmacology, Molecular Docking, Molecular Simulation, and In Vitro Validation Revealed the
Abd Elmoneim O Elkhalifa1, Humera Banu1, Mohammad Idreesh Khan2
1Department of Clinical Nutrition, College of Applied Medical Sciences, University of Ha'il, Ha'il P.O. Box 2440, Saudi Arabia.
Abstract:
Globally, lung cancer remains one of the leading causes of cancer-related mortality, warranting the exploration of novel and effective therapeutic approaches. Soy-fermented food products have long been associated with potential health benefits, including anticancer properties. There is still a lack of understanding of the active components of these drugs as well as their underlying mechanistic pathways responsible for their anti-lung cancer effects. In this study, we have undertaken an integrated approach combining network pharmacology and molecular docking to elucidate the mechanism of action of soy-fermented food products against lung cancer through simulation and in vitro validation. Using network pharmacology, we constructed a comprehensive network of interactions between the identified isoflavones in soy-fermented food products and lung cancer-associated targets. Molecular docking was performed to predict the binding affinities of these compounds with key lung cancer-related proteins. Additionally, molecular simulation was utilized to investigate the stability of the compound-target complexes over time, providing insights into their dynamic interactions. Our results identified daidzein as a potential active component in soy-fermented food products with high binding affinities towards critical lung cancer targets. Molecular dynamic simulations confirmed the stability of the daidzein-MMP9 and daidzein-HSP90AA1 complexes, suggesting their potential as effective inhibitors. Additionally, in vitro validation experiments demonstrated that treatment with daidzein significantly inhibited cancer cell proliferation and suppressed cancer cell migration and the invasion of A549 lung cancer cells. Consequently, the estrogen signaling pathway was recognized as the pathway modulated by daidzein against lung cancer. Overall, the findings of the present study highlight the therapeutic potential of soy-fermented food products in lung cancer treatment and provide valuable insights for the development of targeted therapies using the identified bioactive compounds. Further investigation and clinical studies are warranted to validate these findings and translate them into clinical applications for improved lung cancer management.
Insights
Soy-fermented foods contain daidzein, which shows potential for lung cancer treatment. This compound effectively inhibited cancer cell growth and migration in vitro, targeting key proteins and the estrogen signaling pathway.
Area of Science:
- Biochemistry
- Pharmacology
- Oncology
Background:
- Lung cancer is a leading cause of cancer mortality worldwide.
- Soy-fermented foods possess potential anticancer properties, but active components and mechanisms are unclear.
- Novel therapeutic strategies for lung cancer are urgently needed.
Purpose of the Study:
- To elucidate the mechanism of action of soy-fermented food components against lung cancer.
- To identify bioactive compounds and their molecular targets in lung cancer.
- To validate the therapeutic potential of identified compounds through in vitro experiments.
Main Methods:
- Integrated network pharmacology and molecular docking approaches were employed.
- Network construction identified interactions between soy isoflavones and lung cancer targets.
- Molecular docking and dynamic simulations assessed compound-target binding and complex stability.
- In vitro assays validated the effects of daidzein on lung cancer cells.
Main Results:
- Daidzein was identified as a key active component with high binding affinity to lung cancer targets.
- Molecular dynamics confirmed the stability of daidzein complexes with MMP9 and HSP90AA1.
- Daidzein significantly inhibited proliferation, migration, and invasion of A549 lung cancer cells.
- The estrogen signaling pathway was identified as a key target modulated by daidzein.
Conclusions:
- Soy-fermented foods, particularly daidzein, demonstrate significant therapeutic potential for lung cancer.
- Daidzein acts by inhibiting key proteins and modulating the estrogen signaling pathway.
- These findings support the development of targeted therapies using daidzein for lung cancer management.
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