Biochemistry and Biophysics Reports ( IF 2.3 ) Pub Date : 2024-01-24 , DOI: 10.1016/j.bbrep.2024.101648 S M Moazzem Hossen 1 , Taslima Akter Eva 1 , Md Sifytul Karim 1 , Husnum Mamurat 1 , Md Habibul Hasan Rahat 1 , Tanzina Sharmin Nipun 1
Coelogyne suaveolens has been used as a traditional medicine for many years, and its potential as a natural source of antibacterial agents is of great interest. This investigation aimed to identify the bioactive compounds in the plant extract and assess their antibacterial properties. To achieve this, we identified the bioactive compounds using Gas chromatography mass spectrometry (GCMS) analysis on the extract's ethyl acetate fraction and used the disc diffusion method to determine the antibacterial effect. Additionally, molecular docking were performed to predict the binding affinities of selected phytochemicals against specific proteins in order to identify the root cause of bacterial inhibition. Our results revealed that the extract exhibited significant antibacterial activity against Pseudomonas aeruginosa, Staphylococcus aureus, Escherichia coli, and Klebsiella pneumoniae, which are common and problematic pathogens. Furthermore, molecular docking studies identified eight best-selected compounds, of which {androstan-17-one, oxime, (5.alpha.)-}, diethofencarb, tetraconazole, {3,6-dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran}, and geranyl acetate showed a significant binding affinity with best binding interaction with the target enzymes. This suggests that binding to these specific proteins might lead to the mechanism of action of the evaluated antibacterial action. In conclusion, the present study contributes to the growing body of knowledge on natural antimicrobial agents and could have significant implications for the development of new and effective antibacterial agents.
中文翻译:
Coelogyne suaveolens 提取物的抗菌潜力、GCMS 分析和分子对接研究:具有作用机制的生物活性化合物的鉴定
Coelogyne suaveolens 多年来一直被用作传统药物,其作为抗菌剂天然来源的潜力引起了极大的兴趣。本研究旨在鉴定植物提取物中的生物活性化合物并评估其抗菌特性。为此,我们使用气相色谱质谱 (GCMS) 分析提取物的乙酸乙酯组分鉴定了生物活性化合物,并使用圆盘扩散法确定了抗菌效果。此外,进行分子对接以预测所选植物化学物质与特定蛋白质的结合亲和力,以确定细菌抑制的根本原因。我们的结果表明,该提取物对铜绿假单胞菌、金黄色葡萄球菌、大肠杆菌和肺炎克雷伯菌等常见且有问题的病原体表现出显着的抗菌活性。此外,分子对接研究确定了 8 种最佳选择化合物,其中 {androstan-17-one, oxime, (5.alpha.)-}、Diethofencarb、四康唑、{3,6-二甲基-2,3,3a,4,5,7a-六氢苯并呋喃}和乙酸香叶酰表现出显著的结合亲和力,与目标酶的结合相互作用最佳。这表明与这些特定蛋白质的结合可能导致所评估的抗菌作用的作用机制。总之,本研究有助于不断增长的天然抗菌剂知识体系,并可能对开发新的有效抗菌剂产生重大影响。