QSAR, Molecular Docking Study, Drug- Likeness and ADMET of Tanshinone Derivatives as Anti- prostate Cancer Compounds

Cancer remains one of the leading causes of death worldwide, with the global cancer mortality rate continuing to rise. Projections estimate approximately 12 million deaths by 2030. Prostate cancer, in particular, stands out as a major contributor to cancer-related mortality, with its incidence steadily increasing over the past decade. This study aims to construct a quantitative structure- activity relationship (QSAR) model for the development of a highly effective and robust anti-prostate cancer agent targeting the LNCaP cell line. Model One was found to be predictive, powerful, and reliable, based on the following statistical parameters: coefficient of determination (R²) = 0.9916, adjusted R² = 0.9878, standard error of estimation (SEE) = 0.346, mean absolute error (MAE) = 0.035, and concordance correlation coefficient (CCC) = 0.9238. Additionally, the model demonstrated anticancer activity of tanshinone derivatives based on the THSA, MLFER_E, ASP-3, AVP-7, and TDB1v descriptors. Molecular docking results revealed that the docking scores of the three most promising compounds ranged from (-10.4 to -10.6) kcal/mol. These findings suggest that the selected compounds hold significant potential for predicting the anti-proliferative effects of other tanshinone derivatives against the LNCaP prostate cancer cell line.