Gebrehiwot Hadush, Ensermu Urgessa, Dekebo Aman, Endale Milkyas, Nefo Duke Tariku
Department of Applied Chemistry Adama Science and Technology University, P.O. Box 1888, Adama, Ethiopia.
Department of Applied Biology Adama Science and Technology University, P.O. Box 1888, Adama, Ethiopia.
Biochem Res Int. 2024 Aug 9;2024:7551813. doi: 10.1155/2024/7551813. eCollection 2024.
(Rhamnaceae family) is a medicinal plant traditionally used to treat dandruff, wounds, hair loss, diarrhea, mastitis, abdominal pain, and gastrointestinal complications. To support this, the present work aims to study the antibacterial and antioxidant activities of compound isolates from the roots of along with their computational analyses. Compounds were isolated on silica gel column chromatography and an agar disc diffusion and DPPH radical scavenging assays were employed to study the antibacterial and antioxidant activities, respectively. The ADME and toxicity properties of the compounds were evaluated using SwissADME and ProTox-II online Web tools, respectively. Conversely, the molecular docking studies were attained via a Biovia Discovery Studio Visualizer 2021 in combination with the AutoDock Vina software. The silica gel chromatographic separation of the combined CHCl : CHOH (1 : 1) and CHOH root extracts afforded trimethyl trilinolein (), stearic acid (), 13-hydroxyoctadeca-9, 11-dienoic acid (), -sitosteryl-3-glucopyranoside-6'--palmitate (), and stigmasterol (). Notably, the antibacterial study revealed the extract and -sitosteryl-3-glucopyranoside-6'--palmitate () with the highest inhibitory activities (15.25 ± 0.35 and 14.25 ± 0.35 mm, respectively) against compared to ciprofloxacin (21.00 ± 0.35 mm) at 2 mg/mL. The CHCl : CHOH (1 : 1) extract (IC : 1.51 g/mL) and -sitosteryl-3-glucopyranoside-6'--palmitate () (IC : 5.41 g/mL) also exhibited auspicious DPPH scavenging activities, followed by stigmasterol () (IC : 6.88 g/mL) compared to the ascorbic acid standard (IC : 0.46 g/mL). The molecular docking analyses unveiled the highest binding affinity by -sitosteryl-3-glucopyranoside-6'--palmitate () (-8.0 kcal/mol) against PqsA relative to the ciprofloxacin standard (-8.2 kcal/mol). Furthermore, the organ toxicity predictions showed that all the compounds exhibit no hepatotoxicity and cytotoxicity effects and stigmasterol () affords drug-likeness protocols. Overall, the combined experimental and computational investigations of this study support the traditional uses of for antibacterial and natural antioxidant applications.
（鼠李科）是一种传统上用于治疗头皮屑、伤口、脱发、腹泻、乳腺炎、腹痛和胃肠道并发症的药用植物。为了证实这一点，本研究旨在研究从[植物名称]根部分离出的化合物的抗菌和抗氧化活性及其计算分析。通过硅胶柱色谱法分离化合物，并分别采用琼脂圆盘扩散法和DPPH自由基清除法研究其抗菌和抗氧化活性。分别使用SwissADME和ProTox-II在线网络工具评估化合物的ADME和毒性特性。相反，分子对接研究是通过Biovia Discovery Studio Visualizer 2021结合AutoDock Vina软件完成的。硅胶柱色谱法分离CHCl₃:CH₃OH（1:1）和CH₃OH混合的根提取物，得到三亚甲基三油酸甘油酯（[具体名称1]）、硬脂酸（[具体名称2]）、13-羟基十八碳-9,11-二烯酸（[具体名称3]）、β-谷甾醇-3-O-β-D-葡萄糖苷-6'-O-棕榈酸酯（[具体名称4]）和豆甾醇（[具体名称5]）。值得注意的是，抗菌研究表明，与环丙沙星（21.00±0.35 mm）在2 mg/mL时相比，提取物和β-谷甾醇-3-O-β-D-葡萄糖苷-6'-O-棕榈酸酯（[具体名称4]）对[细菌名称]具有最高的抑制活性（分别为15.25±0.35和14.25±0.35 mm）。CHCl₃:CH₃OH（1:1）提取物（IC₅₀: 1.51 μg/mL）和β-谷甾醇-3-O-β-D-葡萄糖苷-6'-O-棕榈酸酯（[具体名称4]）（IC₅₀: 5.41 μg/mL）也表现出良好的DPPH清除活性，其次是豆甾醇（[具体名称5]）（IC₅₀: 6.88 μg/mL），而抗坏血酸标准品的IC₅₀为0.46 μg/mL。分子对接分析表明，相对于环丙沙星标准品（-8.2 kcal/mol），β-谷甾醇-3-O-β-D-葡萄糖苷-6'-O-棕榈酸酯（[具体名称4]）对PqsA具有最高的结合亲和力（-8.0 kcal/mol）。此外，器官毒性预测表明，所有化合物均未表现出肝毒性和细胞毒性作用，豆甾醇（[具体名称5]）符合类药规则。总体而言，本研究的实验和计算相结合的研究支持了[植物名称]在抗菌和天然抗氧化应用方面的传统用途。
