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Multi-Level Computational Screening of Citrus Flavonoids as Promising Inhibitors Against Ovarian Cancer
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DOI：10.1142/S2737416526500717.png)
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Abstract
En 中文
Citrus fruits and their bioactive components have demonstrated significant therapeutic potential in the management of various diseases. The present study aims to identify potent citrus flavonoids that could act as dual PI3K/mTOR inhibitors against ovarian cancer. Using a network pharmacology framework, the potential targets of citrus flavonoids were mapped against genes associated with ovarian cancer, revealing key pathway enrichment within the PI3K/mTOR signaling cascade. A natural compound library derived from the Eximed database was employed for the study, and High-Throughput Virtual Screening (HTVS) was performed to identify compounds showing favorable interactions with PI3K (PDB ID: 5DXT) and mTOR (PDB ID: 5GPB). Based on Standard Precision (SP) and extra precision (XP) docking results, hesperidin was identified as a promising candidate for further investigation. Additionally, two other flavonoids, hesperetin and naringin, were selected based on literature evidence. Further computational analyses, including MM-GBSA binding free energy calculations, ADME prediction, molecular dynamics simulations and water map analysis, indicated that hesperidin exhibits strong binding stability and favorable interaction profiles. These findings suggest that hesperidin may serve as a promising lead compound for further in-vitro and in-vivo studies aimed at developing effective dual PI3K/mTOR inhibitors against ovarian cancer therapy.
Keywords:
Hesperetin
hesperidin
naringin
citrus flavonoids
dual inhibitors
Journal
J
IF:
2.3
Papers:
98
Citations:
0
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Cited Papers