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Abstract：
A comparative study of volatile constituents, antioxidant activity, and molecular docking was conducted between essential oils from Mentha longifolia L., Mentha spicata L., and Origanum majorana L., widely cultivated in Madinah. The investigation of volatile oils extracted by hydrodistillation was performed using Gas Chromatography-Mass Spectrometry (GC-MS). A total number of 29, 42, and 29 components were identified in M. longifolia, M. spicata, and O. majorana representing, respectively, 95.91, 94.62, and 98.42, of the total oils. Pulegone (38.42%), 1,8-cineole (15.60%), menthone (13.20%), and isopulegone (9.81%) were the dominant compounds in M. longifolia oil; carvone (35.14%), limonene (27.11%), germacrene D (4.73%), and β-caryophyllene (3.02%) were dominant in M. spicata oil; terpin-4-ol (42.47%), trans-sabinene hydrate (8.52%), γ-terpinene (7.90%), α-terpineol (7.38%), linalool (6.35%), α-terpinene (5.42%), and cis-sabinene hydrate (3.14%) were dominant in O. majorana oil. The antioxidant activity, assessed using DPPH free radical-scavenging and ABTS assays, was found to be the highest in O. majorana volatile oil, followed by M. spicata and M. longifolia, which is consistent with the differences in total phenolic content and volatile constituents identified in investigated oils. In the same context, molecular docking of the main identified volatiles on NADPH oxidase showed a higher binding affinity for cis-verbenyl acetate, followed by β-elemene and linalool, compared to the control (dextromethorphan). These results prove significant antioxidant abilities of the investigated oils, which may be considered for further analyses concerning the control of oxidative stress, as well as for their use as possible antioxidant agents in the pharmaceutical industry.
摘要：
挥发性成分的比较研究，抗氧化活性，并在薄荷精油之间进行了分子对接，MenthaspicataL.,和OriganummajoranaL.，在麦地那广泛种植。使用气相色谱-质谱（GC-MS）对通过加氢蒸馏提取的挥发油进行研究。在龙叶分枝杆菌中鉴定出总共29、42和29种成分，M.spicata,和O.majorana代表，分别,总油的95.91、94.62和98.42。普乐酮（38.42%），1,8-桉树脑（15.60%），薄荷酮(13.20%)，异戊乐酮(9.81%)是龙叶草油中的主要化合物；香芹酮(35.14%)，柠檬烯(27.11%),胚胎蛋白D（4.73%），和β-石竹烯(3.02%)占优势；terpin-4-ol(42.47%)，反式sabinene水合物（8.52%），γ-萜品烯(7.90%),α-松油醇（7.38%），芳樟醇（6.35%），α-萜品烯(5.42%),顺式二苯烯水合物(3.14%)在O.majorana油中占主导地位。抗氧化活性，使用DPPH自由基清除和ABTS测定进行评估，被发现是O.majorana挥发油中最高的，其次是M.spicata和M.longifolia,这与所研究油中确定的总酚含量和挥发性成分的差异一致。在同样的背景下，在NADPH氧化酶上鉴定的主要挥发物的分子对接显示了对乙酸顺式-马鞭草酯的更高的结合亲和力，其次是β-榄香烯和芳樟醇，与对照组（右美沙芬）相比。这些结果证明了所研究油的显着抗氧化能力，这可以考虑进一步分析有关氧化应激的控制，以及它们在制药工业中作为可能的抗氧化剂的用途。
