van Wyk Anna S, Ojo Olusesan, Bodede Olusola, Prinsloo Gerhard
Department of Agriculture and Animal Health, University of South Africa, Johannesburg 1709, South Africa.
Toxicol Rep. 2025 Aug 13;15:102112. doi: 10.1016/j.toxrep.2025.102112. eCollection 2025 Dec.
Herbal products are widely used in healthcare due to their therapeutic potential. However, concerns persist among medicinal chemists and regulatory toxicologists regarding their safety and potential toxicity. Botanical products used in herbal formulations requires rigorous risk assessments. In this study, we applied toxicity testing using natural flavouring complexes (NFCs) approach and Toxtree® v3.1.0 software to assess toxicological risk associated with , a widely used medicinal plant for treating diseases. We first conducted experimental analysis of the hexane crude extract of using gas chromatography-mass spectrometry (GC-MS) to identify its chemical constituents. A total of 124 compounds were identified from GC-MS analysis and verified using reputable databases, including PubChem, Human Metabolome Database (HMDB), National Institute of Standards and Technology (NIST) database, and scientific literature. The Cramer's toxicity class of the identified components was determined based on their congeneric groups. The identified constituents were then subjected to in silico toxicity evaluation using Toxtree® v3.1.0. Certain constituents, including aniline, 2,6-dimethoxybenzoquinone, and 1-iodododecane triggered structural alerts for genotoxic carcinogenicity and mutagenicity, while phthalic acid, 4-chloro-3-methylphenyl undecyl ester exhibited alerts for non-genotoxic carcinogenicity. While has undoubted proven pharmacological effects, further studies should focus on confirming the predictions through targeted and studies, particularly for constituents that fired multiple structural alerts.
由于其治疗潜力，草药产品在医疗保健中被广泛使用。然而，药物化学家与监管毒理学家对其安全性和潜在毒性仍存在担忧。草药配方中使用的植物产品需要进行严格的风险评估。在本研究中，我们应用了使用天然调味复合物（NFCs）方法的毒性测试以及Toxtree® v3.1.0软件，以评估与一种广泛用于治疗疾病的药用植物相关的毒理学风险。我们首先使用气相色谱 - 质谱联用仪（GC - MS）对该植物的己烷粗提物进行实验分析，以鉴定其化学成分。通过GC - MS分析共鉴定出124种化合物，并使用包括PubChem、人类代谢组数据库（HMDB）、美国国家标准与技术研究院（NIST）数据库以及科学文献等权威数据库进行了验证。根据其同系物组确定了所鉴定成分的克莱默毒性等级。然后使用Toxtree® v3.1.0对所鉴定的成分进行计算机模拟毒性评估。某些成分，包括苯胺、2,6 - 二甲氧基苯醌和1 - 碘十二烷引发了遗传毒性致癌性和致突变性的结构警示，而邻苯二甲酸4 - 氯 - 3 - 甲基苯基十一烷基酯则表现出非遗传毒性致癌性的警示。虽然该植物具有毋庸置疑的已证实的药理作用，但进一步的研究应集中于通过针对性的实验和研究来确认预测结果，特别是对于引发多种结构警示的成分。
