Hossen S M Moazzem, Eva Taslima Akter, Karim Md Sifytul, Mamurat Husnum, Rahat Md Habibul Hasan, Nipun Tanzina Sharmin
Department of pharmacy, Faculty of Biological science, University of Chittagong, Chittagong, 4331, Bangladesh.
Biochem Biophys Rep. 2024 Jan 24;37:101648. doi: 10.1016/j.bbrep.2024.101648. eCollection 2024 Mar.
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 , and , 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.
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备受关注。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性能。为实现这一目标，我们通过气相色谱 - 质谱联用（GCMS）分析提取物的乙酸乙酯馏分来鉴定生物活性化合物，并使用纸片扩散法测定抗菌效果。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，从而确定细菌抑制的根本原因。我们的结果表明，该提取物对常见且有问题的病原体 、 和 表现出显著的抗菌活性。此外，分子对接研究确定了八种最佳选择的化合物，其中{雄甾 - 17 - 酮，肟，(5α)-}、乙霉威、四唑醇、{3,6 - 二甲基 - 2,3,3a,4 ,5,7a - 六氢苯并呋喃}和乙酸香叶酯与靶标酶表现出显著的结合亲和力和最佳结合相互作用。这表明与这些特定蛋白质的结合可能导致所评估抗菌作用的作用机制。总之，本研究为天然抗菌剂的知识积累做出了贡献，可能对新型有效抗菌剂的开发具有重要意义。
