Department of Biology Chemistry, West University of Timisoara, 16 Pestalozzi, 300115 Timisoara, Romania.
Advanced Environmental Research Laboratories, West University of Timisoara, 4 Oituz, 300086 Timisoara, Romania.
Molecules. 2023 Jun 8;28(12):4640. doi: 10.3390/molecules28124640.
Acyclic terpenes are biologically active natural products having applicability in medicine, pharmacy, cosmetics and other practices. Consequently, humans are exposed to these chemicals, and it is necessary to assess their pharmacokinetics profiles and possible toxicity. The present study considers a computational approach to predict both the biological and toxicological effects of nine acyclic monoterpenes: beta-myrcene, beta-ocimene, citronellal, citrolellol, citronellyl acetate, geranial, geraniol, linalool and linalyl acetate. The outcomes of the study emphasize that the investigated compounds are usually safe for humans, they do not lead to hepatotoxicity, cardiotoxicity, mutagenicity, carcinogenicity and endocrine disruption, and usually do not have an inhibitory potential against the cytochromes involved in the metabolism of xenobiotics, excepting CYP2B6. The inhibition of CYP2B6 should be further analyzed as this enzyme is involved in both the metabolism of several common drugs and in the activation of some procarcinogens. Skin and eye irritation, toxicity through respiration and skin-sensitization potential are the possible harmful effects revealed by the investigated compounds. These outcomes underline the necessity of in vivo studies regarding the pharmacokinetics and toxicological properties of acyclic monoterpenes so as to better establish the clinical relevance of their use.
无环萜烯是具有生物活性的天然产物，在医学、药学、化妆品和其他领域具有应用价值。因此，人类会接触到这些化学物质，有必要评估它们的药代动力学特征和可能的毒性。本研究考虑了一种计算方法来预测九种无环单萜烯：β-月桂烯、β-罗勒烯、柠檬醛、香茅醇、香茅醇乙酸酯、牻牛儿醛、牻牛儿醇、芳樟醇和乙酸芳樟酯的生物学和毒理学效应。研究结果强调，研究中涉及的化合物通常对人类是安全的，它们不会导致肝毒性、心脏毒性、致突变性、致癌性和内分泌干扰，通常也不会对参与外源物质代谢的细胞色素产生抑制作用，除了 CYP2B6。应该进一步分析 CYP2B6 的抑制作用，因为这种酶参与了几种常见药物的代谢和一些前致癌物质的激活。皮肤和眼睛刺激、通过呼吸和皮肤致敏的毒性是这些化合物揭示的可能有害影响。这些结果强调了对无环单萜烯的药代动力学和毒理学特性进行体内研究的必要性，以便更好地确定其临床应用的相关性。
