Computer-assisted toxicity prediction of selected bioactive compounds from Aloe Vera

Toxicity assessment is a fundamental step in drug discovery and development to ensure the safety of bioactive compounds. Aloe vera (Aloe barbadensis Miller), a widely used medicinal plant, contains diverse phytochemicals with therapeutic potential. However, concerns regarding the toxicity of certain bioactive compounds necessitate comprehensive safety evaluations. This study employs ProTox-II, an in-silico toxicity prediction tool, to assess the toxicity profiles of selected Aloe vera phytochemicals. The analysis focuses on key parameters, including toxicity classification, median lethal dose (LD50), and potential toxic effects such as hepatotoxicity, carcinogenicity, immunotoxicity, and mutagenicity. The results indicate that compounds such as aloe-emodin and chrysophanol exhibit significant toxicity risks, particularly hepatotoxicity and carcinogenicity, warranting cautious consideration in pharmaceutical formulations. Conversely, phytochemicals like ascorbic acid, beta-carotene, and campesterol demonstrate minimal toxicity, supporting their safe use in medicinal and dietary applications. The findings align with existing experimental data, reinforcing the reliability of computational toxicity predictions. This study underscores the importance of in silico toxicity screening in preliminary safety assessments, providing a cost-effective approach to identifying potential risks associated with natural compounds. While computational methods offer valuable insights, further in vitro and in vivo validation is necessary to confirm these predictions and ensure the safe therapeutic application of Aloe vera-derived compounds in drug development.