ArticleCancer reports (Hoboken, N.J.)2025
Flavonoids as Promising Akt1 Inhibitors in Cancer Medicine: Insights From Molecular Docking, Dynamics, DFT Calculations, and In Vitro Validation.
Article in Cancer reports (Hoboken, N.J.), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Dioscin Reverses Drug Resistance via AKT/GSK3β-mediated P-gp Degradation and EMT Inhibition.Drug development research · 2026Article
- Regulatory Roles of Kaempferol on the PI3K/AKT/mTOR Signaling Pathway and Associated MicroRNAs in Different Cancer Types.International journal of molecular sciences · 2026Review
- Article
- Study on Synthesis, Antiproliferative Properties, Immunomodulatory Effects, and Anti-Breast Cancer Activity of New ΔChemistry & biodiversity · 2026Article
- Cellular reprogramming and signaling control by kaempferol in colorectal cancer.Discover oncology · 2026Review
- Evaluation of the antimicrobial and NorA and MepA efflux pump inhibitory activity of a hydrazone derivative of hydralazine against Staphylococcus aureus.Archives of microbiology · 2026Article
- Article
- Rational design of cisplatin and carboplatin complexes for enhanced anticancer efficacy based on DFT QTAIM and docking analyses.Scientific reports · 2026Article
- Flavonoids as Promising Akt1 Inhibitors in Cancer Medicine: Insights From Molecular Docking, Dynamics, DFT Calculations, and In Vitro Validation.Cancer reports (Hoboken, N.J.) · 2025Article
- Pharmacogenomic andFrontiers in pharmacology · 2025Article
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Authors and funding
5 authors.
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Abstract
backgroundThe PI3K/Akt/mTOR signaling pathway is commonly deregulated in different types of cancers, contributing to tumor proliferation, persistence, and resistance to treatment. Akt1, a crucial kinase within this pathway, plays a critical role in tumor progression and the occurrence of therapeutic resistance. The emergence of resistance is a significant challenge in cancer therapy. Targeted therapies offer a promising method to overcome this challenge. Akt1 presents a promising target for therapeutic intervention.
aimsThis study aimed to evaluate the binding affinities of 61 flavonoid-derived natural compounds to the Akt1 ATP-binding site using molecular docking with AutoDock to identify potential Akt1 inhibitors.
methodsCross-validation and Density Functional Theory analysis were conducted utilizing the SwissDock server and the Gaussian 09 W software suite for the top-ranked compounds. Following energy minimization, semi-flexible docking of flavonoids and the control inhibitor Ipatasertib was performed against the Akt1 ATP-binding pocket. Binding modes were analyzed using Discovery Studio Visualizer. Molecular dynamics simulations were conducted to assess the conformational stability and binding durability of the highest-scoring Akt1 inhibitor complex identified through molecular docking analyses. The pharmacokinetics and toxicity properties of the most potent Akt1 inhibitors were evaluated using the PreADMET tool. Also, the effect of the most potent Akt1 inhibitor on cell viability was studied in vitro through the 2,5-diphenyl-2H-tetrazolium bromide approach. Besides, the most promising compound was evaluated for its impact against the FOXO3 (an Akt1 downstream target) gene expression in MCF-7 cells.
resultsKaempferol 3-rutinoside-4'-glucoside and Kaempferol 3-rutinoside-7-sophoroside displayed exceptional binding affinities (ΔG
conclusionsComputational analyses identified flavonoids, particularly Kaempferol glycosides, as potential Akt1 inhibitors with significantly higher predicted binding affinities than Ipatasertib. These findings warrant further exploration of the therapeutic potential of flavonoids for cancers driven by Akt1 hyperactivation.
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