作者: Currò, Sarah ; Tagliapietra, Franco ; Bailoni, Lucia ; Amalfitano, Nicolò ; Dall'Acqua, Stefano ; Mayr Marangon, Christine M ; El Hawat, Rebecca ; Bittante, Giovanni ; Massaro, Selene

This study aimed to investigate the transfer of terpenes from fresh aromatic plants, hemp (Cannabis sativa L.) and savory (Satureja hortensis L.), into cow milk, quantify their transfer efficiency, and explore their dynamics. Six Simmental dairy cows were allocated to a single concurrent 3 × 3 Latin square design with 3 dietary treatments: a TMR as control (CTRL) and the same ration supplemented with fresh hemp (HEMP) or savory (SAV) leaves. Each period lasted 14 d, with herb supplementation administered from d 1 to d 6 at increasing doses (0.2-0.8 kg/d DM). Milk samples were collected daily and analyzed to determine terpene concentrations and transfer kinetics. Terpenes were extracted using headspace solid-phase microextraction and analyzed by GC-MS. A total of 24 terpenes were identified across feed and milk. The HEMP had the highest terpene content (85,962 µg/kg), followed by SAV (11,313 µg/kg) and CTRL (228 µg/kg). Corresponding milk concentrations were 388.8 µg/kg (HEMP-diet), 48.7 µg/kg (SAV-diet), and 50.8 µg/kg (CTRL). Despite the lower absolute terpene content in CTRL, its relative carryover to milk was highest (15.4%) compared with HEMP-diet (8.7%) and SAV-diet (6.2%). Key terpenes such as α-farnesene, β-caryophyllene, and p-cymene were transferred to milk. The results demonstrate that terpenes can be transferred to milk in a compound-dependent manner, with hemp producing the highest absolute terpene concentration in milk. This research supports the application of terpene-rich plants in dairy diets to enhance milk quality, traceability, and value, contributing to more sustainable and differentiated dairy production systems.

Scientific Reports

Metabolite profiling and evaluation of antioxidant, antidiabetic, and antibacterial potential of Thymus linearis Benth. supported by molecular docking and PASS prediction

Article

作者: Bachhar, Vishwajeet ; Joshi, Manisha ; Gangwar, Aabha ; Kharkwal, Girish C ; Pande, Chitra ; Tewari, Lalit M ; Joshi, Vibha ; Duseja, Manisha ; Tewari, Geeta

Plant-based products have emerged as a high-rise need. Thymus linearis, a hilly herb, represents a promising resource of natural bioactive compounds. This work targets multiple impacts of essential oil of T. linearis, examining its chemical variability across different geographical regions, giving a GC-MS-based metabolite profile of T. linearis essential oil, along with tests done in vitro and in silico to see how well it works as an antioxidant (DPPH, ABTS, and metal chelating activity), antidiabetic (α-amylase assay), and antibacterial (disc-diffusion against E. coli and B. subtilis) agent. The essential oil was extracted via hydrodistillation from three locations: Ranikhet (RTL), Almora (ATL), and Lohaghat (LTL). Thymol (61.95% to 73.05%) was dominant in all three locations, with RTL being the maximum. The components like γ-terpinene, p-cymene, and β-(E)-caryophyllene were prominent in T. linearis in varying percentages. Oxygenated monoterpenes dominated the essential oils (RTL: 79.24%, ATL: 77.24%, LTL: 65.28%). RTL showed the best results in the DPPH test and exhibited antibacterial activity producing inhibition zones, even at a lower amount (200 µg/mL) against E. coli and B. subtilis strains that was similar to the standard. LTL demonstrated the best α-amylase assay. In silico molecular docking of thymol, γ-terpinene, and p-cymene was found to strongly attach to target proteins, backing up the lab results. PASS prediction and Lipinski's rule were also employed to support the present study.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Computational Insights and Modeling of Metabolic Pathways of Thymol and Carvacrol Chemical Reactions: Predictive Modeling of Medicinal Plant Biosynthesis

Article

作者: Talei, Daryush ; Naghdi Badi, Hassanali ; Faal, Masoud ; Mehrafarin, Ali

Despite significant advances in plant biochemistry, the chemical reaction pathways of secondary metabolites remain poorly understood due to metabolic complexity and environmental influences. Here, we investigate the formation of thymol and carvacrol, two monoterpenoid phenols from p-cymene in medicinal plants, using density functional theory (DFT) calculations. Twenty possible metabolic pathways and 28 transition states were analyzed, encompassing hydroxyl radical addition and cytochrome P450-mediated epoxidation, epoxide intermediates (2A-2C), and keto-enol tautomerizations. In enzymatic epoxidation, the enzyme-substrate binding step was identified as rate-determining for 1A-1D formation, while transition states TS6 and TS9 exhibited the lowest activation barriers in subsequent rearrangements. Comparative analysis indicates that thymol formation is kinetically and thermodynamically favored over carvacrol due to the lower activation energy of TS12. Frontier molecular orbital and bond dissociation energy analyses further elucidate the electronic properties and the reactivity of the intermediate compounds, and this study provides a focused computational framework for understanding the chemical reactions of thymol and carvacrol in medicinal plants.

100 项与 p-Cymene 相关的药物交易

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