Phytochemical profiling and antibacterial activities of Ziziphora tenuior root extracts: a molecular docking against VanA of vancomycin-resistant enterococci.

IF 2.6 4区 生物学 Q3 BIOTECHNOLOGY & APPLIED MICROBIOLOGY
3 Biotech Pub Date : 2024-09-01 Epub Date: 2024-08-30 DOI:10.1007/s13205-024-04056-w
Asma Hatami
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引用次数: 0

Abstract

Medicinal plants, renowned for their antibacterial phytocompounds and secondary metabolites, hold significant promise in addressing antibiotic-resistant bacterial strains. This study aimed to conduct phytochemical profiling of the methanolic and dichloromethane extracts of Ziziphora tenuior root using the GC-MS technique. These extracts' antioxidant potential was assessed via DPPH assay and their antibacterial activity was evaluated against S. aureus, E. coli, and VRE bacterial strains. Furthermore, the drug-ligand interactions between the extracts' biocompounds and d-alanyl-d-lactate ligase (VanA) protein of vancomycin-resistant enterococci strains (VRE) were analyzed using molecular docking. Based on the results, 74% of methanolic extract consisted of (3methyl, 24S)-stigmast-5-en-3-ol (which is a β-sitosterol), followed by Tetrasiloxane, decamethyl (15.5%), and 1-methyl-4-phenyl-5-thioxo-1,2,4-triazolidin-3-one (10.5%). Also, the only predominant compound identified in the dichloromethane extract was Benzo[h]quinoline, 2,4-dimethyl-. Both extracts showed antioxidant activity, while the antioxidant activity of the methanolic extract (IC50 = 95.33 μg/ml) was significantly higher than that of the dichloromethane extract (IC50 = 934.23 μg/ml). Also, both extracts displayed substantial antibacterial efficacy against the tested pathogens, particularly against VRE. Moreover, the in silico analysis revealed that (3methyl, 24S)-stigmast-5-en-3-ol and Benzo[h]quinoline,2,4-dimethyl- exhibited notable interactions with VanA through docking energy values of - 9.0 and - 9.1 kcal/mol, respectively. Furthermore, these compounds formed 2 and 1 hydrogen bonds with VanA, respectively, highlighting their potential as effective interactants. These findings provide valuable visions into the therapeutic potentials of these plant-derived biocompounds in combating antibiotic-resistant bacterial infections.

Abstract Image

Ziziphora tenuior 根提取物的植物化学成分分析和抗菌活性:针对耐万古霉素肠球菌 VanA 的分子对接。
药用植物以其抗菌植物化合物和次生代谢物而闻名,在解决抗生素耐药菌株问题上大有可为。本研究旨在利用气相色谱-质谱(GC-MS)技术对桔梗根的甲醇提取物和二氯甲烷提取物进行植物化学成分分析。通过 DPPH 法评估了这些提取物的抗氧化潜力,并评估了它们对金黄色葡萄球菌、大肠杆菌和 VRE 细菌菌株的抗菌活性。此外,还利用分子对接法分析了提取物生物化合物与耐万古霉素肠球菌(VRE)的 d-丙氨酰-d-乳酸连接酶(VanA)蛋白之间的药物配体相互作用。结果显示,甲醇提取物中 74% 的成分为 (3methyl, 24S)-stigmast-5-en-3-ol (β-谷甾醇),其次是四硅氧烷、十甲基(15.5%)和 1-甲基-4-苯基-5-硫酮-1,2,4-三唑烷-3-酮(10.5%)。此外,在二氯甲烷提取物中发现的唯一主要化合物是 2,4-二甲基苯并[h]喹啉。两种提取物都具有抗氧化活性,而甲醇提取物的抗氧化活性(IC50 = 95.33 μg/ml)明显高于二氯甲烷提取物(IC50 = 934.23 μg/ml)。此外,这两种提取物对测试的病原体,尤其是对 VRE,都有很强的抗菌效果。此外,硅学分析表明,(3methyl, 24S)-stigmast-5-en-3-ol 和 Benzo[h]quinoline,2,4-dimethyl- 与 VanA 的对接能值分别为 - 9.0 和 - 9.1 kcal/mol,显示出显著的相互作用。此外,这些化合物分别与 VanA 形成了 2 个和 1 个氢键,凸显了它们作为有效相互作用物的潜力。这些发现为研究这些植物提取的生物化合物在抗击抗生素耐药细菌感染方面的治疗潜力提供了宝贵的视角。
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来源期刊
3 Biotech
3 Biotech Agricultural and Biological Sciences-Agricultural and Biological Sciences (miscellaneous)
CiteScore
6.00
自引率
0.00%
发文量
314
期刊介绍: 3 Biotech publishes the results of the latest research related to the study and application of biotechnology to: - Medicine and Biomedical Sciences - Agriculture - The Environment The focus on these three technology sectors recognizes that complete Biotechnology applications often require a combination of techniques. 3 Biotech not only presents the latest developments in biotechnology but also addresses the problems and benefits of integrating a variety of techniques for a particular application. 3 Biotech will appeal to scientists and engineers in both academia and industry focused on the safe and efficient application of Biotechnology to Medicine, Agriculture and the Environment.
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