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从 Hydnora johannis 根中分离的化合物的体外抗菌、抗氧化、细胞毒性活性和计算机分子模型。

In Vitro Antibacterial, Antioxidant, Cytotoxicity Activity, and In Silico Molecular Modelling of Compounds Isolated from Roots of Hydnora johannis.

发表日期:2024
作者: Teshome Degfie, Milkyas Endale, Muhdin Aliye, Rajalakshmanan Eswaramoorthy, Tariku Nefo Duke, Aman Dekebo
来源: ANTIOXIDANTS & REDOX SIGNALING

摘要:

Hydnora johannis 植物已用于民间医学。分析二氯甲烷/甲醇(1 : 1) Hydnora johannis根部分的植物化学组成,得到油酸(1)、咖啡酸-2-羟基壬酯(2)、儿茶素(3)和孕烷衍生物(4)。采用核磁共振波谱对化合物1-3进行表征,并通过GC-MS分析和文献比对对化合物4进行鉴定。通过 MTT 测定,研究约翰尼斯根提取物对 MCF-7 细胞系(人乳腺癌)的细胞毒性。根据细胞毒性研究,正己烷提取物表现出高水平的毒性,细胞活力为28.9±5.6%。测试了对大肠杆菌、铜绿假单胞菌、金黄色葡萄球菌和化脓性链球菌的抗菌活性。测得儿茶素 (3) (13.72±0.05mm)) 对铜绿假单胞菌的最高细菌生长平均抑制区为 0.25mg/mL,与标准品相关是可接受的。通过DPPH测定研究抗氧化活性。根据抗氧化研究的数据,相对于阳性对照(78.21%,IC50 0.014),DCM/MeOH提取物(70.32%)和儿茶素(3)表现出良好的抗氧化活性(65.61%)(IC50 0.25 μg/mL)微克/毫升)12.5 微克/毫升。在每个对接姿势中,儿茶素 (3) 对 PqsA、DNA 旋转酶 B 和金黄色葡萄球菌 PK 的结合亲和力分别高于阿莫西林 (-8.1、-6.1、-6.4kcal/mol)。和-6.4 kcal/mol)。化合物 1-3 均遵守所有五个 Lipinski 规则,显示出可接受的药物相似性。计算出亲脂性小于五(1.47-4.01),表明具有亲脂性。儿茶素 (3) 遵循 Veber 规则,这意味着其具有良好的口服生物利用度。儿茶素 (3)-蛋白质相互作用的结合亲和力得分与体外测试结果一致,表明其潜在的抗菌作用。获得的细胞毒性和抗菌活性结果支持 H. johannis 在民间医学中的利用。版权所有 © 2024 Teshome Degfie 等人。
The plant Hydnora johannis has been utilized in folk medicine. Analyzing phytochemical composition of dichloromethane/methanol (1 : 1) root part of Hydnora johannis gave oleic acid (1), caffeic acid-2-hydroxynonylester (2), catechin (3), and a pregnane derivative (4). NMR spectroscopy was used to characterize compounds 1-3, while compound 4 was identified through GC-MS analysis and literature comparison. The cytotoxicity of extracts from roots of H. johannis was conducted against MCF-7 cell lines (human breast cancer) by MTT assay. According to the cytotoxicity study, n-hexane extract exhibited a high level of toxicity with 28.9 ± 5.6% cell viability. Antibacterial activity was tested against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Streptococcus pyogen. The highest bacterial growth mean inhibition zone was measured for catechin (3) (13.72 ± 0.05 mm)) against P. aeruginosa at 0.25 mg/mL and acceptable related to standard. Antioxidant activity was studied by the DPPH assay. Based on the data from the antioxidant study, DCM/MeOH extract (70.32%) and catechin (3) showed good antioxidant activity (65.61%) (IC50 0.25 μg/mL) relative to that of the positive control (78.21%, IC50 0.014 μg/mL) at 12.5 μg/mL. In each docking pose, catechin (3) scored higher binding affinity of -7.9, -7.2, and -6.4 kcal/mol towards PqsA, DNA gyraseB, and S. aureus PK, respectively, compared to amoxicillin (-8.1, -6.1, and -6.4 kcal/mol). All five Lipinski rules were obeyed by compounds 1-3, which showed an acceptable drug resemblance. The lipophilicity was computed as less than five (1.47-4.01) indicating a lipophilic property. Catechin (3) obeys Veber's rule implying its good oral bioavailability. Binding affinity scores of catechin (3)-protein interactions are in line with those from in vitro tests, indicating its potential antibacterial effect. The obtained cytotoxicity and antibacterial activity results support the utilization of H. johannis in folk medicine.Copyright © 2024 Teshome Degfie et al.