ArticleScientific reports2026
Activity of linalool based silver nanoconjugates against brain tumor through in silico, in vitro and in vivo evaluations.
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Brain tumor is an incurable brain malignancy categorized by high invasiveness and resistance to conventional treatments. This study uses a multidisciplinary approach that includes computational analysis, in vitro gene expression profiling, and an in vivo ENU-induced brain tumor rat model to assess the anti-brain tumor potential of linalool (LN), a natural monoterpene alcohol, and its silver nanoparticle-conjugated form (LN@AgNPs). The 3D structure of linalool was obtained from PubChem, and structure of linalool-based AgNP was constructed using Avogadro software. The target proteins structure was retrieved from the PDB database, followed by molecular docking using AutoDock Vina and molecular dynamics simulations using the AMBER20 software. Protein expression analysis was performed in the SF-767 cell line at the IC₅₀ concentrations of the compounds. For biological validation, the compounds were evaluated using a rat brain tumor model. Molecular docking and molecular dynamics simulations demonstrated robust and consistent interactions of LN and LN@AgNPs with CDK4 and mutant p53. LN@AgNPs exhibited improved binding affinity and stability. Favorable binding free energies for CDK4/Linalool were validated by MM/PBSA analysis. Analysis of gene expression revealed downregulation of CDK4 and overexpression of p53, indicating simultaneous targeting of cell cycle and apoptotic pathways. LN@AgNPs decreased tumor volume by 13% in vivo, lowered peritumoral infiltration, and increased survival in rats with gliomas. Tumor shrinkage was confirmed by morphometric analysis, and trends in body weight indicated no systemic damage. The therapeutic advantage of LN@AgNPs over free LN and controls was confirmed by Kaplan-Meier survival analysis. Due to higher bioavailability, tumor targeting, and molecular interaction stability, these results demonstrate the increased therapeutic potential of LN@AgNPs. The research supports the development of LN-based nanomedicine as a viable substitute for brain tumor treatment. Additional clinical and pharmacokinetic research is necessary to evaluate translational applicability.
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