Comparative computational study of the toxicological profile of a few avocado (Persea americana Mill) and papaya (Carica papaya) compounds used in the formulation of sunscreens

Introduction Exposure to ultraviolet (UV) radiation is inevitable and can lead to a range of skin damage and related illnesses. Sunscreens are commonly used to mitigate the harmful effects of UV radiation. However, many sunscreens contain synthetic compounds that are toxic and associated with various side effects. In response, natural alternatives, such as plant-based sunscreens, are gaining popularity. Additionally, several countries have banned animal testing for cosmetics, fostering the need for alternative testing methods like in vitro assays and computer models. Purpose This study aims to evaluate the toxicological profiles of eight compounds with photoprotective properties, including four from avocado and four from papaya, using computational methods. Methods We employed computer-based tools—SwissADME, pkCSM, and ADMETlab 3.0—to assess the bioavailability and establish the toxicological profiles of the selected compounds. These computational methods help reduce animal testing, aligning with ethical guidelines and animal welfare regulations. Results The analysis focused on the physicochemical, pharmacokinetic, and toxicological properties of the compounds, including the relationship between these properties and toxicity based on Pfizer and GSK rules. The bioavailability data indicated that none of the eight compounds fully met the optimal zone criteria. Among avocado-derived compounds, 2A showed the best bioavailability, while compound 1P from papaya exhibited the highest bioavailability. Toxicological findings revealed that compound 4P was likely carcinogenic, compound 2A was mutagenic, and compounds 4A and 3P were identified as eye irritants. Conclusion While there is growing interest in plant-based sunscreen ingredients such as avocado and papaya extracts, some of these compounds may still present toxicological risks. The study identified certain avocado and papaya compounds that could pose toxicity concerns, potentially limiting their effectiveness in sunscreen formulations. Given the preliminary nature of the findings from computer models, further experimental in vitro studies on the toxicity of these compounds are recommended.