Antibacterial and Antioxidant Efficacies of Secondary Metabolites from the Roots of Cyphostemma adenocaule: A Combined In Vitro and In Silico Study

IF 2.1 4区 医学 Q3 PUBLIC, ENVIRONMENTAL & OCCUPATIONAL HEALTH Journal of Tropical Medicine Pub Date : 2024-03-06 DOI:10.1155/2024/1679695
Hadush Gebrehiwot, Yadessa Melaku, Muhdin Aliye, Urgessa Ensermu, Aman Dekebo, Milkyas Endale, Daniel Rentsch, Mo Hunsen
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Abstract

Cyphostemma adenocaule is a therapeutic plant traditionally used to treat rabies, snake bite, diarrhea, and wound healing. To address the bioactive compounds exhibiting these activities, we performed a comprehensive study on the roots of the plant. Thus, the present study aims to inspect the in vitro antioxidant and antibacterial efficacies of compounds isolated from the combined dichloromethane : methanol (1 : 1) and methanol extracts of C. adenocaule along with the in silico study of their interaction with selected protein targets. The silica gel column chromatography technique was used for the isolation of compounds, and the antibacterial and antioxidant activities were evaluated using agar disc diffusion and DPPH radical scavenging assays, respectively. Furthermore, in silico molecular docking screening, pharmacokinetics, and toxicity protocols of the compound isolates were performed to offer the potential applications of the compounds in developing novel medications. A BIOVIA Discovery Studio in combination with AutoDock Vina 4.2 software, SwissADME, and ProTox-II prediction web tools were used to generate the molecular docking, pharmacokinetics, and toxicity profiles, respectively. Notably, the chromatographic separation of the combined extracts yielded six known compounds, namely, β-sitosterol (1), 3-hydroxyisoagatholactone (2), ε-viniferin (3), myricetin (4), tricuspidatol A (5), and parthenocissin A (6). The in vitro antibacterial activities revealed the highest inhibition zone by tricuspidatol A (5) (16.67 ± 0.47), showcasing its potent activity against S. aureus at 2 mg/mL, compared to ciprofloxacin (21.50 ± 0.41). ε-Viniferin (3) (IC50: 0.32 μg/mL) exhibited greater antioxidant activity than the others and displayed promising results compared to ascorbic acid (0.075 μg/mL). The molecular docking study revealed the highest binding affinity by ε-viniferin (3) (−9.9 kcal/mol) against topoisomerase II α. 3-Hydroxyisoagatholactone (2) and ε-viniferin (3) fulfilled Lipinski’s rule with no violation, and the organ toxicity predictions revealed that all the compounds showed no cytotoxicity and hepatotoxicity effects. Thus, this study’s combined in vitro and in silico outcomes suggest the potential use of the isolated compounds in drug discovery and support the traditional relevance of C. adenocaule.
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Cyphostemma adenocaule 根部次生代谢物的抗菌和抗氧化功效:体外和硅学联合研究
Cyphostemma adenocaule 是一种治疗植物,传统上用于治疗狂犬病、蛇咬伤、腹泻和伤口愈合。为了研究具有这些活性的生物活性化合物,我们对该植物的根部进行了全面研究。因此,本研究旨在检测从 C. adenocaule 的二氯甲烷:甲醇(1:1)和甲醇联合提取物中分离出来的化合物的体外抗氧化和抗菌功效,以及它们与选定蛋白质靶标相互作用的硅学研究。采用硅胶柱层析技术分离化合物,并分别使用琼脂盘扩散法和 DPPH 自由基清除法评估其抗菌和抗氧化活性。此外,还对分离出的化合物进行了分子对接筛选、药代动力学和毒性分析,以提供这些化合物在开发新型药物方面的潜在应用。BIOVIA Discovery Studio结合AutoDock Vina 4.2软件、SwissADME和ProTox-II预测网络工具分别生成了分子对接、药代动力学和毒性图谱。值得注意的是,在对组合提取物进行色谱分离时,得到了六个已知化合物,即β-谷甾醇(1)、3-羟基异泽泻内酯(2)、ε-维尼芬素(3)、三尖杉酯素(4)、三尖杉醇 A(5)和半知母苷 A(6)。体外抗菌活性显示,与环丙沙星(21.50 ± 0.41)相比,三尖杉酯醇 A(5)的抑菌区最大(16.67 ± 0.47),表明其在 2 毫克/毫升浓度下对金黄色葡萄球菌具有强效活性。ε-Viniferin (3) (IC50:0.32 μg/mL)的抗氧化活性高于其他化合物,与抗坏血酸(0.075 μg/mL)相比,显示出良好的效果。分子对接研究表明,ε-葡萄素(3)与拓扑异构酶 II α的结合亲和力最高(-9.9 kcal/mol)。因此,本研究的体外和硅学综合结果表明,分离出的化合物有可能被用于药物研发,并支持了C. adenocaule的传统相关性。
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来源期刊
Journal of Tropical Medicine
Journal of Tropical Medicine Immunology and Microbiology-Parasitology
CiteScore
3.90
自引率
4.50%
发文量
0
审稿时长
14 weeks
期刊介绍: Journal of Tropical Medicine is a peer-reviewed, Open Access journal that publishes original research articles, review articles, and clinical studies on all aspects of tropical diseases. Articles on the pathology, diagnosis, and treatment of tropical diseases, parasites and their hosts, epidemiology, and public health issues will be considered. Journal of Tropical Medicine aims to facilitate the communication of advances addressing global health and mortality relating to tropical diseases.
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