In silico evaluation of pharmacokinetic properties and molecular docking for the identification of potential anticancer compounds

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Compound CC-43 exhibited a strong interaction with TLK2, showing promise in breast cancer therapy.
Molecular docking simulations revealed binding affinities, with CC-43 at -8.2 kcal/mol, supporting its selection as a drug candidate.
A Random Forest model predicted LD50 with strong performance (r2 = 0.8410; RMSE = 0.1112), confirming its robustness through cross-validation.
The integration of molecular docking and ADME(T) profiling accelerates drug discovery, enhancing candidate screening effectiveness.

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In silico methods evaluated pharmacokinetics and toxicity in 58 compounds, indicating CC-43 could target breast cancer effectively.

Arango et al. (2025) studied this question.

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