Degfie Teshome, Ombito Japheth O, Demissie Taye B, Eswaramoorthy Rajalakshmanan, Dekebo Aman, Endale Milkyas
Department of Applied Chemistry, School of Applied Natural Science, Adama Science and Technology University, Adama, Ethiopia.
Department of Chemistry, University of Botswana, Gaborone, Botswana.
Adv Appl Bioinform Chem. 2022 Oct 26;15:79-97. doi: 10.2147/AABC.S377336. eCollection 2022.
is a medicinal plant traditionally used to treat various ailments. Limited studies on inspired us to investigate the chemical nature and therapeutic potential of the plant.
Silica gel column chromatographic separation was used for isolation. 1D and 2D NMR spectroscopic analysis and literature data were used for structural elucidation. Agar well diffusion assay was used for evaluation of antibacterial activity against , and . DPPH assay was used to evaluate radical scavenging activities. Molecular docking was done by AutoDock Vina 4.2 open-source program. DFT calculations were performed using the Gaussian 16 program package.
Dichloromethane/methanol (1:1) roots extract afforded a new hydroxyl-spongiane diterpenoid lactone derivative, 3-hydroxyisoagatholactone (), along with β-sitosterol () and ε-viniferin () whereas methanol extract afforded resveratrol (), gnetin H (), tricuspidatol A (), ε-viniferin-diol () and parthenostilbenin B (). At 50 μg/mL, compound recorded the highest inhibition against (8.55 ± 0.45 mm) and (9.30 ±1.39 mm). Against , compound consistently outperformed chloramphenicol (11.76 ± 0.77 mm, at 30 g/mL). Maximum binding affinity were observed by compound 3 against DNA gyrase B (-7.6 kcal/mol) where as compound 5 displayed maximum binding against PqsA (-8.8 kcal/mol) and S. aureus PK (-5.8 kcal/mol). Compounds and satisfy Lipinski's rule of five. resveratrol () demonstrated strong DPPH scavenging activity at 12.5 g/mL, with IC values of 0.052 µg/mL, compared to ascorbic acid (IC value of 0.0012 µg/mL).
In this work, eight compounds were identified from the roots extracts of including a new hydroxyl-spongiane diterpenoid lactone, 3-hydroxyisoagatholactone (). Compounds and exhibited good antibacterial activity and binding affinities. The docking result is in agreement with the antibacterial study. Overall, the study result suggests that the isolated compounds have the potential to be used as therapeutic agents, which supports the traditional uses of roots.
[植物名称]是一种传统上用于治疗各种疾病的药用植物。对该植物的有限研究促使我们去探究其化学性质和治疗潜力。
采用硅胶柱色谱分离法进行分离。利用一维和二维核磁共振光谱分析以及文献数据进行结构解析。采用琼脂孔扩散法评估对[细菌名称1]、[细菌名称2]和[细菌名称3]的抗菌活性。采用二苯基苦味酰基自由基（DPPH）法评估自由基清除活性。通过AutoDock Vina 4.2开源程序进行分子对接。使用高斯16程序包进行密度泛函理论（DFT）计算。
二氯甲烷/甲醇（1:1）根提取物得到一种新的羟基海绵烷二萜内酯衍生物3 - 羟基异阿加托内酯（[化合物编号1]），以及β - 谷甾醇（[化合物编号2]）和ε - 葡萄素（[化合物编号3]）；而甲醇提取物得到白藜芦醇（[化合物编号4]）、银杏黄素H（[化合物编号5]）、三叶豆醇A（[化合物编号6]）、ε - 葡萄素二醇（[化合物编号7]）和单叶豆素B（[化合物编号8]）。在50μg/mL时，化合物[化合物编号1]对[细菌名称1]（8.55±0.45mm）和[细菌名称2]（9.30±1.39mm）的抑制作用最强。对于[细菌名称3]，化合物[化合物编号1]始终优于氯霉素（30μg/mL时为11.76±0.77mm）。化合物3对DNA促旋酶B的结合亲和力最高（-7.6 kcal/mol），而化合物5对PqsA（-8.8 kcal/mol）和金黄色葡萄球菌PK（-5.8 kcal/mol）的结合亲和力最高。化合物[化合物编号1]和[化合物编号5]符合Lipinski的五规则。白藜芦醇（[化合物编号4]）在12.5μg/mL时表现出较强的DPPH清除活性，IC50值为0.052μg/mL，而抗坏血酸的IC50值为0.0
