Abstract

Drug discovery and development is a challenging and time-consuming process. Laboratory experiments conducted on Vidarabine showed IC50 6.97 µg∕mL, 25.78 µg∕mL, and ˃ 100 µg∕mL against non-small Lung cancer (A-549), Human Melanoma (A-375), and Human epidermoid Skin carcinoma (skin/epidermis) (A-431) respectively. To address these challenges, this paper presents an Artificial Intelligence (AI) model that combines the capabilities of Deep Learning (DL) to identify potential new drug candidates, Fuzzy Rough Set (FRS) theory to determine the most important chemical compound features, Explainable Artificial Intelligence (XAI) to explain the features' importance in the last layer, and medicinal chemistry to rediscover anticancer drugs based on natural products like Vidarabine. The proposed model aims to identify potential new drug candidates. By analyzing the results from laboratory experiments on Vidarabine, the model identifies Sulfur and magnesium oxide (MgO) as new potential anticancer agents. The proposed model selected Sulfur and MgO based on Interpreting their promising features, and further laboratory experiments were conducted to validate the model's predictions. The results demonstrated that, while Vidarabine was inactive against the A-431 cell line (IC50 ˃ 100 µg∕mL), Sulfur and MgO exhibited significant anticancer activity (IC50 4.55 and 17.29 µg/ml respectively). Sulfur displayed strong activity against A-549 and A-375 cell lines (IC50 3.06 and 1.86 µg/ml respectively) better than Vidarabine (IC50 6.97 and 25.78 µg/ml respectively). However, MgO showed weaker activity against these two cell lines. This paper emphasizes the importance of uncovering hidden chemical features that may not be discernible without the assistance of AI. This highlights the ability of AI to discover novel compounds with therapeutic potential, which can significantly impact the field of drug discovery. The promising anticancer activity exhibited by Sulfur and MgO warrants further preclinical studies.