Arulanandam Charli Deepak, Babu Venkatadri, Soorni Yugendhar, Prathiviraj Ragothaman
Department of Medicinal and Applied Chemistry, College of Life sciences, Kaohsiung Medical University, Kaohsiung-80708, Taiwan.
Department of Life Sciences, Ben-Gurion University of the Negev, Beer Sheva-84105, Israel.
Toxicol Res (Camb). 2025 Jan 17;14(1):tfaf008. doi: 10.1093/toxres/tfaf008. eCollection 2025 Feb.
Sugar substitutes are mostly artificial, man-made industrial products used as additives in food and beverages. Most of these substances flow through the digestive tract and food chains, becoming emerging organic contaminants in various abiotic and biotic environmental media. Here, we predict the mutagenicity and carcinogenicity of commonly used sugar substitutes using in silico based methods. The simplified molecular-input line-entry system (SMILES) of sugar substitutes was obtained from the PubChem database for toxicity predictions. Here, sixteen sugar substitutes tested out of these four compounds Glucin (GLU), and 5-nitro-2-propoxyaniline (P-4000), SCL, Ace were predicted as mutagens by using in silico tools such as LAZAR, pKCSM, and Toxtree. Based on the predicted results GLU and P-4000 were predicted as carcinogenic sugar substitutes. Also the study conducted compound gene interaction network to identify the direct connection between sugar substitutes and its corresponding receptors.
糖替代品大多是人工合成的工业产品，用作食品和饮料中的添加剂。这些物质大多流经消化道和食物链，成为各种非生物和生物环境介质中新兴的有机污染物。在此，我们使用基于计算机的方法预测常用糖替代品的致突变性和致癌性。从PubChem数据库获取糖替代品的简化分子输入线性输入系统（SMILES）用于毒性预测。在此，使用诸如LAZAR、pKCSM和Toxtree等计算机工具，预测出在这四种化合物（葡辛胺（GLU）、5-硝基-2-丙氧基苯胺（P-4000）、SCL、Ace）中测试的16种糖替代品为诱变剂。基于预测结果，GLU和P-4000被预测为致癌糖替代品。该研究还构建了化合物-基因相互作用网络，以确定糖替代品与其相应受体之间的直接联系。
