Lijiao Yu,Lihong Deng,Jieyu Wu,Subhan Mahmood,Ke Yuan,Haoran Wu,Xiaodong Wang,Jing Zhang,Shun Yao
As a key component in tea tree oil (TTO), terpinen-4-ol exhibits ideal physiological activities. However, the high content of terpenes in crude TTO makes it challenging to enrich terpineol-4-ol. In this study, molecular simulations combined with experimental methods were used to select the optimal hydrogen bond acceptor (HBA), tetrabutylammonium chloride (TBAC), which forms a deep eutectic solvent (DES) with terpinen-4-ol in situ. Combined with necessary post-treatment process, it provided a feasible way for purification of TTO. Related DESs were prepared and characterized, and their main properties were also investigated. When the amount of TBAC was three times that of terpinen-4-ol, the formation of hydrogen bonds became more pronounced. At this point, the DES achieved its highest distribution coefficient for terpinen-4-ol (D t = 15.02), as well as superior selectivity for terpinen-4-ol (S t/c = 24.59, S t/γ = 57.69). Water as the back-extractant and n-hexane as the auxiliary extractant facilitated the deep purification of terpinen-4-ol. Response surface analysis and experimental results confirmed that the optimal enrichment conditions were 30 min of enrichment time, an enrichment temperature of 60℃, and 0.5 g/g of n-hexane dosage. The back-enrichment and recovery of TBAC also proved to be satisfactory, and when applied to real tea oil, the developed method achieved over 90 % enrichment efficiency for terpinen-4-ol.
Rong Liu,Lingxuan Huang,Xuan Feng,Di Wang,Rasika Gunarathne,QingJun Kong,Jun Lu,Xueyan Ren
Aspergillus carbonarius , a common food-contaminating fungus, produces ochratoxin A (OTA) and poses a risk to human health. This study aimed to assess the inhibitory activity of tea tree essential oil and its main components, Terpene-4-ol (T4), α-terpineol (αS), and 3-carene (3C) against A. carbonarius . The study showed αS and T4 were the main antifungal components of tea tree essential oil, which primarily inhibit A. carbonarius growth through cell membrane disruption, reducing antioxidant enzyme activities (catalase, peroxidase, superoxide dismutase) and interrupting the tricarboxylic acid cycle. Furthermore, αS and T4 interacted with enzymes related to OTA biosynthesis. Molecular docking and molecular dynamics show that they bound mainly to P450 with a minimum binding energy of −7.232 kcal/mol, we infered that blocking the synthesis of OTA precursor OTβ. Our hypothesis was preliminarily verified by the detection of key substances in the OTA synthesis pathway. The results of UHPLC-QTOF-MS 2 analysis demonstrated that T4 achieved a degradation rate of 43 % for OTA, while αS reached 29.6 %, resulting in final breakdown products such as OTα and phenylalanine. These results indicated that α-terpinol and Terpene-4-ol have the potential to be used as naturally safe and efficient preservatives or active packaging to prevent OTA contamination.
危险品化学品经营许可证（带存储）