BACKGROUND Brucellosis is an economically important zoonotic disease caused by the Gram-negative bacteria belonging to the genus Brucella. Medicinal plants are well known for a wide variety of potential antimicrobial agents that can be used as antimicrobial drugs. METHODS In the present study, crude ethanolic and methanolic extracts of local plants (Berberis lyceum and Fagonia cretica) were tested in vitro against Brucella melitensis via a well diffusion method for their antibacterial activity. In the in silico study, phytochemicals previously identified in the selected plants were docked with a homology model of the cytotoxic factor malate synthase G (MSG) highly conserved among Brucella spp., in Molecular Operating Environment (MOE) to predict a potential drug against B. melitensis. A molecular dynamic simulation was performed to predict the stability of MSG through MOE. RESULTS Ethanolic crude extracts of B. lyceum showed maximum zone of inhibition (32.5 mm) followed by methanolic extracts (30 mm), while ethanolic extracts of F. cretica showed zone of inhibition (29 mm) followed by methanolic extracts (27.5 mm). In silico screening predicted phytic acid as the most potent inhibitor followed by jehlumine, barbamine, oxyberberine and sindamine. CONCLUSION The synergistic utilization of phytochemicals derived from B. lyceum may potentially provide protection against B. melitensis.

中文翻译：

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白芨和小檗提取物对布鲁氏菌的分子对接和体外分析。

背景技术布鲁氏菌病是一种经济上重要的人畜共患病，由属于布鲁氏菌属的革兰氏阴性菌引起。药用植物以多种可用作抗微生物药物的潜在抗微生物剂而闻名。方法 在本研究中，通过井扩散法在体外测试当地植物（小檗和 Fagonia cretica）的粗乙醇和甲醇提取物对布鲁氏菌的抗菌活性。在计算机研究中，先前在选定植物中鉴定的植物化学物质与布鲁氏菌属中高度保守的细胞毒性因子苹果酸合酶 G (MSG) 的同源模型对接，在分子操作环境 (MOE) 中预测针对 B 的潜在药物. melitensis。进行分子动力学模拟以通过 MOE 预测 MSG 的稳定性。结果 B. lyceum 乙醇粗提物显示出最大抑制区 (32.5 mm)，其次是甲醇提取物 (30 mm)，而 F. cretica 乙醇提取物显示出最大抑制区 (29 mm)，其次是甲醇提取物 (27.5 mm)。计算机筛选预测植酸是最有效的抑制剂，其次是 jehlumine、barbamine、oxyberberine 和 sindamine。结论 来自 B. lyceum 的植物化学物质的协同利用可能提供针对 B. melitensis 的保护。cretica 显示出抑制区（29 毫米），然后是甲醇提取物（27.5 毫米）。计算机筛选预测植酸是最有效的抑制剂，其次是 jehlumine、barbamine、oxyberberine 和 sindamine。结论 来自 B. lyceum 的植物化学物质的协同利用可能提供针对 B. melitensis 的保护。cretica 显示出抑制区（29 毫米），然后是甲醇提取物（27.5 毫米）。计算机筛选预测植酸是最有效的抑制剂，其次是 jehlumine、barbamine、oxyberberine 和 sindamine。结论 来自 B. lyceum 的植物化学物质的协同利用可能提供针对 B. melitensis 的保护。