Unraveling the mechanism of carbonic anhydrase IX inhibition by alkaloids from Ruta chalepensis: A synergistic analysis of in vitro and in silico data

Alqhtani, Haifa A.; Othman, Sarah I.; Aba Alkhayl, Faris F.; Altoom, Naif G.; Lamsabhi, Al Mokhtar; Kamel, Emadeldin M.

doi:10.1016/j.bbrc.2024.150685

Biochemical and Biophysical Research Communications

2024

DOI: 10.1016/j.bbrc.2024.150685

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Unraveling the mechanism of carbonic anhydrase IX inhibition by alkaloids from Ruta chalepensis: A synergistic analysis of in vitro and in silico data

Haifa A. Alqhtani,

Sarah I. Othman,

Faris F. Aba Alkhayl

et al.

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Cited by 3 publications

References 51 publications

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Molecular Insights Into β‐Glucuronidase Inhibition by Alhagi Graecorum Flavonoids: A Computational and Experimental Approach

Kamel,

Maodaa,

Al‐Shaebi

et al. 2024

ChemistryOpen

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In this study, we aimed to investigate the inhibitory mechanisms of β‐glucuronidase by flavonoids derived from Alhagi graecorum through both experimental and computational approaches. The activity of β‐glucuronidase was assessed using an in vitro enzyme inhibition assay, where myricetin and chrysoeriol were identified as potent inhibitors based on their low IC50 values. Kinetic studies were conducted to determine the inhibition type, revealing that both compounds exhibit noncompetitive inhibition of β‐glucuronidase‐catalyzed hydrolysis of PNPG. Molecular docking was employed to explore the binding affinities of the flavonoids, showing that myricetin formed the highest number of polar interactions with the enzyme. Additionally, molecular dynamics (MD) simulations were performed to evaluate the stability of the enzyme‐inhibitor complexes, demonstrating consistent trajectory behavior for both compounds, with significant energy stabilization. Interaction energy analyses highlighted the dominant role of electrostatic forces in myricetin′s inhibition mechanism, while Van der Waals forces were more prominent for chrysoeriol. The MM/PBSA method was used to calculate the binding free energies, with myricetin and chrysoeriol exhibiting the lowest values. Potential energy landscape analysis further revealed that β‐glucuronidase adopts a more closed conformation when bound to these inhibitors, limiting substrate access. These findings suggest that flavonoids from Alhagi graecorum hold promise for clinical applications, particularly in managing drug‐induced enteropathy.

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Molecular Insights Into β‐Glucuronidase Inhibition by Alhagi Graecorum Flavonoids: A Computational and Experimental Approach

Kamel,

Maodaa,

Al‐Shaebi

et al. 2024

ChemistryOpen

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Dynamic interactions and inhibitory mechanisms of Artemisia annua terpenoids with carbonic anhydrase IX

Kamel,

Aba Alkhayl,

Alqhtani

et al. 2024

International Journal of Biological Macromolecules

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Mechanistic insights into β-glucuronidase inhibition by isoprenylated flavonoids from Centaurea scoparia: Bridging experimental and computational approaches

Alwaili,

Alkhayl,

Rudayni

et al. 2025

Journal of Molecular Structure

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Unraveling the mechanism of carbonic anhydrase IX inhibition by alkaloids from Ruta chalepensis: A synergistic analysis of in vitro and in silico data

Cited by 3 publications

References 51 publications

Molecular Insights Into β‐Glucuronidase Inhibition by Alhagi Graecorum Flavonoids: A Computational and Experimental Approach

Molecular Insights Into β‐Glucuronidase Inhibition by Alhagi Graecorum Flavonoids: A Computational and Experimental Approach

Dynamic interactions and inhibitory mechanisms of Artemisia annua terpenoids with carbonic anhydrase IX

Mechanistic insights into β-glucuronidase inhibition by isoprenylated flavonoids from Centaurea scoparia: Bridging experimental and computational approaches

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