Abstract：
Tephrosia vogelii is a traditional medicinal plant used to treat hypertension, diarrhea and urinary disorders. Silica gel chromatographic separation of CH2Cl2/MeOH (1:1) roots extract of T. vogelii afforded seven compounds namely; β-sitosterol (1a), stigmasterol (1b), 6a, 12a-dehydro-deguelin (2), tephrosin (3), maackiain (4), obovatin (5) and 6-oxo, 6a, 12a-dehydro-deguelin (6). GC-MS analysis of essential oils from the root of T. vogelii displayed a total of 17 compounds of which cis-nerolidol (41.7 %) and cadinol (19.7 %) were the major constituents. CH2Cl2/MeOH (1:1) extract, MeOH extract, maackiain (4) and obovatin (5) showed moderate inhibitory activity against Pseudomonas aeruginosa with MIC value of 0.5, 0.66, 0.83 and 0.83 mg/mL, respectively, compared to ciprofloxacin (MIC of 0.078 μg/mL). 6a, 12a-dihydro-deguelin (2), and 6-oxo, 6a, 12a-dehydro-deguelin (6) displayed significant activity against S. epidermis with MIC values of 0.66 mg/mL. Tephrosin (3) and maackiain (4) also showed moderate antibacterial activity against Staphylococcus aureus and Proteus mirabilis with MIC values of 0.83 and 0.5 mg/mL, respectively, compared to ciprofloxacin (0.312 μg/mL). The radical scavenging activity results indicated that tephrosin (3), obovatin (5) and 6-oxo, 6a, 12a-dehydro-deguelin (6) showed potent DPPH scavenging activity with IC50 values of 10.97, 10.43 and 10.73 μg/mL, respectively, compared to ascorbic acid (IC50 of 5.83 μg/mL). The docking prediction results revealed that 6a, 12a-dehydro-deguelin (2) displayed the best binding energy of -8.1 kcal/mol towards pyruvate kinase of S. aureus (PDB ID: 3T07) and -7.9 kcal/mol towards P. mirabilis urease (PDB ID: 1E9Y) and DNA gyrase B of Escherichia coli (PDB: 4F86) receptors compared to ciprofloxacin (-7.2 to -8.0 kcal/mol). Maackiain (4) and obovatin (5) displayed the minimum binding energy of -7.9 and -8.2 kcal/mol towards the LasR protein of P. aeruginosa (PDB: ID 2UV) and S. epidermidis FtsZ (PDB: ID 4M8I), respectively. The SwissADME drug-likeness and Pro Tox II toxicity prediction results indicated that compounds (2-6) obeyed Lipinski\'s rule of five with 0 violations and none of them were found to be hepatotoxic, mutagenic, and cytotoxic, respectively. The in vitro assessment results supported by the in silico analysis revealed that crude extracts and isolated compounds showed promising antibacterial and antioxidant activity, which proves the therapeutic potential of the roots of T. vogelii.
摘要：
Tephrosiavogelii是一种用于治疗高血压的传统药用植物，腹泻和泌尿系统疾病。CH2Cl2/MeOH（1：1）T.vogelii的根提取物的硅胶色谱分离得到七个化合物，即；β-谷甾醇（1a），豆甾醇（1b），a.12a-depo-deguelin（2），tephrosin(3),maackiain(4),卵黄素（5）和6-氧代，a.12a-depo-deguelin（6）。GC-MS分析来自T.vogelii根的精油显示总共17种化合物，其中顺式-橙花醇（41.7％）和cadinol（19.7％）是主要成分。CH2Cl2/MeOH(1:1)萃取物,MeOH提取物，马刺因(4)和卵黄素(5)对铜绿假单胞菌有中等抑制活性,MIC值分别为0.5、0.66、0.83和0.83mg/mL,分别,与环丙沙星相比（MIC为0.078μg/mL）。a.12a-二氢鱼肝素(2),和6-oxo，a.12a-脱氢-鱼藤素(6)对表皮葡萄球菌显示出显著的活性,MIC值为0.66mg/mL。Tephrosin（3）和maackiain（4）对金黄色葡萄球菌和奇异变形杆菌也显示出中等的抗菌活性，MIC值为0.83和0.5mg/mL，分别,与环丙沙星（0.312μg/mL）相比。自由基清除活性结果表明，toprosin（3），卵黄素（5）和6-氧代，a.12a-脱氢-鱼藤素（6）显示出有效的DPPH清除活性，IC50值为10.97、10.43和10.73μg/mL，分别,与抗坏血酸相比（IC50为5.83μg/mL）。对接预测结果表明，6a，12a-dehydro-deguelin（2）对金黄色葡萄球菌的丙酮酸激酶（PDBID：3T07）的最佳结合能为-8.1kcal/mol，对奇异假单胞菌脲酶（PDBID：1E9Y）的最佳结合能为-7.9kcal/mol，与环丙沙星（-7.2至-8.0kcal/mol）相比，大肠杆菌（PDB：4F86Makiain（4）和卵黄菌素（5）对铜绿假单胞菌（PDB：ID2UV）和表皮葡萄球菌FtsZ（PDB：ID4M8I）的LasR蛋白的最小结合能为-7.9和-8.2kcal/mol，分别。SwissADME药物相似度和ProToxII毒性预测结果表明，化合物（2-6）符合Lipinski的5条规则，违反0条，均未发现肝毒性。诱变，和细胞毒性，分别。计算机分析支持的体外评估结果表明，粗提物和分离的化合物显示出有希望的抗菌和抗氧化活性，这证明了T.vogelii根的治疗潜力。
