Lam. 茎皮的植物化学研究：分子模拟方法。
Phytochemical Investigation of Lam. Stem Bark: Molecular Simulation Approach.
机构信息
Department of Pharmacognosy, Faculty of Pharmacy Cairo University, Cairo 11562, Egypt.
Natural and Microbial Products Department, National Research Center (NRC), Giza 12622, Egypt.
出版信息
Molecules. 2022 Jun 23;27(13):4039. doi: 10.3390/molecules27134039.
BACKGROUND
The current work planned to evaluate Lam. stem bark, a traditionally used herb in curing of different ailments in Africa such as gastritis and wound infections, based on phytochemical and antibacterial studies of two pathogenic microorganisms: methicillin-resistant (MRSA) and .
METHODS
High performance liquid chromatography (HPLC) profiling was used for qualitative and quantitative investigation of the ethanol extract. The minimum inhibitory concentration (MIC) of the ethanolic extract and isolated compounds was estimated using the broth microdilution method and evidenced by molecular dynamics simulations.
RESULTS
Four compounds were isolated and identified for the first time: α-amyrin, -sitosterol, rosmarinic acid (RA) and methyl rosmarinate (MR). HPLC analysis illustrated that MR was the dominant phenolic acid. MR showed the best bacterial inhibitory activity against MRSA and with MIC 7.81 ± 1.7 μg/mL and 31.25 ± 0.6, respectively, when compared to clarithromycin and vancomycin, respectively.
CONCLUSION
The antibacterial activity of the stem bark of Lam. was evidenced against MRSA and . Computational modeling of the studied enzyme-ligands systems reveals that RA and MR can potentially inhibit both MRSA peptidoglycan transpeptidases and urease, thereby creating a pathway via the use of a double target approach in antibacterial treatment.
背景
Lam. 树皮作为一种传统草药，在非洲被用于治疗多种疾病，如胃炎和伤口感染，本研究基于对两种致病菌——耐甲氧西林金黄色葡萄球菌（MRSA）和 的植物化学和抗菌研究，对其进行评估。
方法
采用高效液相色谱（HPLC）对乙醇提取物进行定性和定量分析。采用肉汤微量稀释法测定了醇提物和分离化合物的最小抑菌浓度（MIC），并通过分子动力学模拟进行了验证。
结果
首次分离并鉴定了 4 种化合物：α-香树脂醇、β-谷甾醇、迷迭香酸（RA）和甲基迷迭香酸（MR）。HPLC 分析表明，MR 是主要的酚酸。MR 对 MRSA 和 的抑菌活性最好，MIC 分别为 7.81 ± 1.7 μg/mL 和 31.25 ± 0.6 μg/mL，与克拉霉素和万古霉素相比分别具有更好的抑制效果。
结论
Lam. 树皮对 MRSA 和 具有抗菌活性。研究酶-配体体系的计算模型表明，RA 和 MR 可能同时抑制 MRSA 肽聚糖转肽酶和 脲酶，从而通过采用双重靶向方法在抗菌治疗中开辟一条新途径。
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