Unveiling Anti-Cancer Potential through ADMET Prediction, Molecular Docking, Molecular Dynamics, and In vitro...

Routine synthetic chemo-drugs for the treatment of glioma exhibit limited blood-brain barrier (BBB) permeation and unavoidable serious neuronal toxicity with substandard treatment outcomes, which necessitates the exploration of novel, efficacious yet healthy tissuefriendly entities having the desired physicochemical characteristics with effective anticancer potential.

ADMET analysis to investigate drug-likeness and toxicity profile of alpha-terpineol, followed by characterization of selected proteins. In silico studies, such as molecular docking and molecular simulation studies , were employed. Further, to validate the in silico results, an in vitro MTT assay and an in-vitro antioxidant study were carried out.

ADMET analysis showed promising results. Alpha-terpineol docked preferentially with selected glioma proliferation proteins, having a good docking score (>8). Reasonable antioxidant and cytotoxicity activity (IC₅₀ 18.3±1.1 μg/ml) was observed from DPPH and MTT assays .

The present study confirmed the potential anti-inflammatory, antioxidant, and anticancer effects of AT, which were further supported by in vitro study results. ADME analysis showed favourable drug-likeness of AT with desirable BBB permeation characteristics. AT was found to be potentially toxic to C6 glioma cells, whereas negligibly toxic to healthy neuronal cells.

The outcomes of the study provide supportive evidence to proceed with further in vivo testing of AT in glioma models to establish it as a potent, efficacious anticancer drug.