Department of Bioresources, School of Biological Sciences, University of Kashmir, Srinagar, 190006, India.
Plant Biotechnology and Molecular Biology Lab, CSIR-Indian Institute of Integrative Medicine, Srinagar, 190005, India.
J Ethnopharmacol. 2022 Jun 12;291:115046. doi: 10.1016/j.jep.2022.115046. Epub 2022 Feb 12.
Microorganisms are developing resistance to synthetic drugs. As a result, the search for novel antimicrobial compounds has become an urgent need. Medicinal plants are commonly used as traditional medicine and Delphinium is one of the prominent genus used in the treatment of several diseases.
The present study aimed to determine the in vitro and in silico antimicrobial activities of petroleum ether, ethyl acetate and methanol extracts from the leaf samples of plant (Delphinium cashmerianum L.) against various bacterial and fungal strains.
Three extracts of Delphinium cashmerianum prepared and 88 bioactive compounds were analyzed through LC-MS data with the vast majority of them having therapeutic applications. These extracts have been screened for the antimicrobial activity against various bacterial (Escherichia coli, Micrococcus luteus, Klebsiella pneumoniae, Streptococcus pneumonia, Haemophilus influenzae, Neisseria mucosa) and fungal (Candida albicans, Candida glabrata, Candida paropsilosis) species through in silico molecular docking approach using autodock vina software, molecular dynamic simulation (MDS), in vitro disc diffusion and broth microdilution method for minimum inhibitory concentration (MIC) evaluation.
Our results demonstrated that all three extracts were active against the whole set of microorganisms. The ethyl acetate extract was the most active against S.pneumonia, K. pneumoniae and C. albicans with a minimum inhibitory concentration (MIC) value of 6.25, 25 and 50 μg/ml, respectively. The petroleum ether and methanol extracts were active against S.pneumonia and N.mucosa with MIC values of 25 and 50 μg/ml. Furthermore, we also performed the in silico virtual screening of all these compounds obtained from LC-MS data analysis against various known drug targets of bacterium and fungi. Upon analysis, we obtained 5 compounds that were efficiently binding to the drug targets. However, after performing exhaustive molecular docking and molecular dynamic simulation (MDS) analysis, it was observed that Daidzein compound is bound to drug targets more efficiently.
The results showed that these plant extracts exhibit antimicrobial activity and ethyl acetate extract proved to exhibit the most effective antibacterial and antifungal properties.
微生物对合成药物产生耐药性。因此，寻找新型抗菌化合物已成为当务之急。药用植物通常被用作传统药物，翠雀属植物是治疗多种疾病的突出属之一。
本研究旨在确定从植物（翠雀属翠雀）叶片样品中制备的石油醚、乙酸乙酯和甲醇提取物的体外和计算抗菌活性，以评估其对各种细菌和真菌菌株的抑制作用。
采用 LC-MS 数据分析，从翠雀属翠雀中提取了 88 种具有生物活性的化合物，其中绝大多数具有治疗应用。使用 autodock vina 软件通过计算分子对接方法筛选这些提取物对各种细菌（大肠杆菌、微球菌、肺炎克雷伯菌、肺炎链球菌、流感嗜血杆菌、粘膜炎奈瑟菌）和真菌（白色念珠菌、光滑念珠菌、近平滑念珠菌）的抗菌活性，通过分子动力学模拟（MDS）、体外圆盘扩散和肉汤微量稀释法测定最小抑菌浓度（MIC）。
我们的结果表明，三种提取物均对整套微生物具有活性。乙酸乙酯提取物对 S.pneumonia、K.pneumonia 和 C.albicans 的活性最强，MIC 值分别为 6.25、25 和 50μg/ml。石油醚和甲醇提取物对 S.pneumonia 和 N.mucosa 具有活性，MIC 值分别为 25 和 50μg/ml。此外，我们还对从 LC-MS 数据分析中获得的所有这些化合物进行了针对细菌和真菌各种已知药物靶点的虚拟筛选。分析后，我们得到了 5 种能够有效结合药物靶点的化合物。然而，在进行全面的分子对接和分子动力学模拟（MDS）分析后，发现大豆苷元化合物与药物靶点的结合更为有效。
研究结果表明，这些植物提取物具有抗菌活性，乙酸乙酯提取物表现出最有效的抗菌和抗真菌特性。
