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侧柏叶正己烷提取物和挥发油的化学成分、抗氧化及酶抑制潜力的计算机模拟研究

Chemical Constituents, Antioxidant, and Enzyme Inhibitory Potentials Supported by In-Silico Studies of the n-Hexane Extract and Essential Oil of Platycladus Orientalis (L.) Franco Leaves.

作者信息

Korany Doaa A, Nilofar Nilofar, Zengin Gokhan, Eldahshan Omayma A

机构信息

Department of Pharmacognosy, Faculty of Pharmacy, Ain Shams University, African Union Organization Street, Abbassia, 11566, Cairo, Egypt.

Department of Biology, Science Faculty, Selcuk University, Campus, Konya, Turkey.

出版信息

Chem Biodivers. 2025 Mar;22(3):e202402000. doi: 10.1002/cbdv.202402000. Epub 2024 Nov 19.

Abstract

Platycladus orientalis leaves are widely used in traditional medicine to treat different ailments. In the present study, the volatile constituents were obtained by n-hexane extraction and hydrodistillation. Comprehensive metabolomic profiling was performed using GC-MS analysis. Furthermore, in vitro antioxidant potential and enzyme-inhibitory activity were assessed and supported by in silico profiling. Results revealed the predominance of monoterpene hydrocarbons in the hydrodistilled volatile oil (42.30 %) followed by oxygenated sesquiterpenes (32.10 %); with cedrol as the main component. Diterpenoids (49.70 %) and sesquiterpene hydrocarbons (13.43 %) were the major components of the n-hexane extract; with vulgarol A, a diterpene alcohol, as the major constituent. The volatile oil demonstrated significantly higher antioxidant potential across all assays, including ABTS and DDPH scavenging activity, CUPRAC, and FRAP assays. However, the n-hexane extract demonstrated broad inhibitory effects against butyrylcholinesterase, tyrosinase, α-amylase, and α-glucosidase enzymes, supported by molecular docking study and predictive ADME profiling. Therefore, it may be concluded that the n-hexane extract is a viable option for treating dysregulated enzyme conditions. In addition, the potential use of volatile oil in the pharmaceutical industries and management of oxidative stress can be inferred. These results warrant further studies to validate the therapeutic potential of the volatile oil and the n-hexane extract.

摘要

侧柏叶在传统医学中被广泛用于治疗各种疾病。在本研究中,通过正己烷萃取和水蒸馏法获得挥发性成分。使用气相色谱 - 质谱联用(GC - MS)分析进行全面的代谢组学分析。此外,通过计算机模拟分析评估并支持了体外抗氧化潜力和酶抑制活性。结果显示,水蒸馏挥发油中以单萜烃类为主(42.30%),其次是氧化倍半萜(32.10%);主要成分是雪松醇。二萜类化合物(49.70%)和倍半萜烃类(13.43%)是正己烷提取物的主要成分;主要成分是二萜醇vulgarol A。挥发油在所有测定中均表现出显著更高的抗氧化潜力,包括ABTS和DDPH清除活性、CUPRAC和FRAP测定。然而,正己烷提取物对丁酰胆碱酯酶、酪氨酸酶、α -淀粉酶和α -葡萄糖苷酶表现出广泛的抑制作用,分子对接研究和预测性ADME分析提供了支持。因此,可以得出结论,正己烷提取物是治疗酶失调病症的可行选择。此外,可以推断挥发油在制药行业和氧化应激管理中的潜在用途。这些结果值得进一步研究以验证挥发油和正己烷提取物的治疗潜力。

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