从 Hydnora johannis 根部分离的化合物的体外抗菌、抗氧化、细胞毒性活性和硅学分子模型。

IF 3.4 Q2 BIOCHEMICAL RESEARCH METHODS Biochemistry Research International Pub Date : 2024-06-21 eCollection Date: 2024-01-01 DOI:10.1155/2024/3713620
Teshome Degfie, Milkyas Endale, Muhdin Aliye, Rajalakshmanan Eswaramoorthy, Tariku Nefo Duke, Aman Dekebo
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引用次数: 0

摘要

植物 Hydnora johannis 一直被用于民间医药。通过分析 Hydnora johannis 根部二氯甲烷/甲醇(1:1)中的植物化学成分,得出了油酸(1)、咖啡酸-2-羟基壬酯(2)、儿茶素(3)和一种孕烷衍生物(4)。利用核磁共振光谱鉴定了化合物 1-3 的特征,而化合物 4 则是通过气相色谱-质谱分析和文献比较确定的。通过 MTT 试验,研究了约翰尼根提取物对 MCF-7 细胞系(人类乳腺癌)的细胞毒性。细胞毒性研究显示,正己烷提取物的毒性较高,细胞存活率为 28.9 ± 5.6%。对大肠杆菌、绿脓杆菌、金黄色葡萄球菌和化脓性链球菌进行了抗菌活性测试。在 0.25 毫克/毫升的浓度下,儿茶素(3)对铜绿假单胞菌的细菌生长平均抑制区最大(13.72 ± 0.05 毫米),与标准值相比是可以接受的。抗氧化活性采用 DPPH 法进行研究。根据抗氧化研究的数据,DCM/MeOH 提取物(70.32%)和儿茶素(3)显示出良好的抗氧化活性(65.61%)(IC50 0.25 μg/mL),而阳性对照(78.21%,IC50 0.014 μg/mL)的抗氧化活性为 12.5 μg/mL。与阿莫西林(-8.1、-6.1和-6.4 kcal/mol)相比,儿茶素(3)在每个对接姿势中与PqsA、DNA gyraseB和金黄色葡萄球菌PK的结合亲和力分别为-7.9、-7.2和-6.4 kcal/mol。化合物 1-3 遵守了所有五条 Lipinski 规则,显示了可接受的药物相似性。计算得出的亲脂性小于 5(1.47-4.01),表明化合物具有亲脂性。儿茶素(3)符合 Veber 规则,这意味着它具有良好的口服生物利用度。儿茶素(3)与蛋白质相互作用的结合亲和力得分与体外测试结果一致,表明其具有潜在的抗菌作用。所获得的细胞毒性和抗菌活性结果支持在民间医药中使用约翰内斯草。
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In Vitro Antibacterial, Antioxidant, Cytotoxicity Activity, and In Silico Molecular Modelling of Compounds Isolated from Roots of Hydnora johannis.

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.

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来源期刊
Biochemistry Research International
Biochemistry Research International BIOCHEMICAL RESEARCH METHODS-
CiteScore
6.30
自引率
0.00%
发文量
27
审稿时长
14 weeks
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