金鱼草地上部分生物活性成分的抗菌活性及分子对接筛选
Antimicrobial activity and molecular docking screening of bioactive components of (snapdragon) aerial parts.
作者信息
Saqallah Fadi G, Hamed Wafaa M, Talib Wamidh H, Dianita Roza, Wahab Habibah A
机构信息
Discipline of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800 Minden, Penang, Malaysia.
Faculty of Pharmacy, Applied Science Private University, 11931, Amman, Jordan.
出版信息
Heliyon. 2022 Aug 27;8(8):e10391. doi: 10.1016/j.heliyon.2022.e10391. eCollection 2022 Aug.
BACKGROUND
(Snapdragon) is a perennial Mediterranean-native plant that is commonly used for mass display. Few reports acknowledged the traditional use of for its medicinal and therapeutic effects. Herein, we assess the impact of 's sample preparation and extraction methods on the plant-aerial parts' phytochemical contents and antimicrobial activity. Furthermore, the microbial targets of the extracts' secondary metabolites are inspected using molecular docking simulations.
METHODS
The leaves and flowers of were prepared as fresh and air-dried samples, then extracted using cold maceration and hot reflux, respectively. Extracts with the best phytochemical profiles were selected to test their antimicrobial activities against and . Besides, molecular docking of 66 reported isolated compounds was conducted against various microbial targets.
RESULTS
The dried-refluxed samples revealed a massive deterioration in their phytochemical profiles, whereas the macerated flowers extract exhibited the highest total phenolic content and antimicrobial activity against all tested bacterial strains. However, both flowers and leaves extracts showed similar minimum inhibitory and lethal concentrations against . Molecular docking studies revealed that chlorogenic acid, chalcononaringenin 4'-glucoside, 3,4,2',4',6'-pentahydroxy-chalcone 4'-glucoside, apigenin-7-glucuronide, and luteolin-7-glucuronide were the lead compounds in expressing the antimicrobial activity. Yet, 's compounds could neither inhibit the 30S ribosomal subunit nor muramyl ligase E.
CONCLUSION
Our results suggest that cold maceration of fresh aerial parts gave higher flavonoid and phenolic content contributing to its antimicrobial properties. These flavonoids and phenolic compounds are predicted to have a crucial role in inhibiting fungal sterol 14-demethylase, and bacterial dihydropteroate synthase and gyrase B subunit proteins.
背景
金鱼草是一种多年生的地中海原生植物，常用于大规模展示。很少有报道承认其具有药用和治疗作用的传统用途。在此，我们评估了金鱼草样品制备和提取方法对其地上部分植物化学成分和抗菌活性的影响。此外，使用分子对接模拟检查提取物次生代谢物的微生物靶点。
方法
将金鱼草的叶子和花朵制备成新鲜和风干样品，然后分别采用冷浸法和热回流法进行提取。选择植物化学成分最佳的提取物，测试其对金黄色葡萄球菌和大肠杆菌的抗菌活性。此外，对66种已报道的分离化合物进行了针对各种微生物靶点的分子对接。
结果
干燥回流样品的植物化学成分有大量降解，而浸渍法提取的花朵提取物总酚含量最高，对所有测试细菌菌株均具有抗菌活性。然而，花朵和叶子提取物对白色念珠菌显示出相似的最低抑菌浓度和致死浓度。分子对接研究表明，绿原酸、查耳酮柚皮素4'-葡萄糖苷、3,4,2',4',6'-五羟基查耳酮4'-葡萄糖苷、芹菜素-7-葡萄糖醛酸苷和木犀草素-7-葡萄糖醛酸苷是发挥抗菌活性的主要化合物。然而，金鱼草的化合物既不能抑制30S核糖体亚基，也不能抑制胞壁酰连接酶E。
结论
我们的结果表明，金鱼草新鲜地上部分的冷浸法可产生更高的黄酮类和酚类含量，有助于其抗菌性能。预计这些黄酮类和酚类化合物在抑制真菌甾醇14-脱甲基酶、细菌二氢蝶酸合酶和gyrase B亚基蛋白方面起关键作用。
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