Aristolochic acids are known for nephrotoxicity, and implicated in multiple cancer types such as hepatocellular carcinomas demonstrated by recent studies. Natural products that are analogues to aristolochic acids have been constantly isolated from organisms; a larger chemical space of these compounds and a wider coverage of biological sources should be determined in consideration of the potential hazard of aristolochic acid analogues and the wide distribution of their biological sources in the nature. Therefore, we carried out an in silico research of naturally occurring aristolochic acid analogues and their biological sources, as a supplement to existing studies. The result shows a chemical space of 238 naturally occurring aristolochic acid analogues that are present in 175 species of biological sources including 44 traditional medicines. With the computational estimation for toxicity and the implication in hazard assessment of a biological source with the presence of aristolochic acid analogues, we propose that additional awareness should be raised to the public for avoidance of toxic species, especially those that are used as herbal medicines and easily accessible.

中文翻译：

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天然马兜铃酸类似物及其生物来源的计算分析


马兜铃酸因肾毒性而闻名，最近的研究表明，它与多种癌症类型有关，例如肝细胞癌。马兜铃酸类似物的天然产物不断从生物体中分离出来；考虑到马兜铃酸类似物的潜在危害及其在自然界中生物来源的广泛分布，应确定这些化合物的更大化学空间和更广泛的生物来源覆盖范围。因此，我们对天然存在的马兜铃酸类似物及其生物来源进行了计算机研究，作为现有研究的补充。结果显示了 238 种天然马兜铃酸类似物的化学空间，这些物质存在于 175 种生物来源中，包括 44 种传统药物。通过对毒性的计算估计以及对存在马兜铃酸类似物的生物来源的危害评估的影响，我们建议应提高公众的额外意识，以避免有毒物种，特别是那些用作草药和药物的物种。交通方便。