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首页> 美国卫生研究院文献>International Journal of Biomedical Science : IJBS >A Novel Terpenoid from Elephantopus Scaber – Antibacterial Activity on Staphylococcus Aureus: A Substantiate Computational Approach
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A Novel Terpenoid from Elephantopus Scaber – Antibacterial Activity on Staphylococcus Aureus: A Substantiate Computational Approach

机译：一种来自象脚刀的新型萜类化合物–对金黄色葡萄球菌的抗菌活性：一种实质性的计算方法

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Staphylococcus aureus has gained much attention in the last decade as it is a major cause of the Urinary Tract Infection in Diabetic patients. The Extended Spectrum β-Lactamases (ESβL) producers are highly resistant to several conventional antibiotics. This limits the therapeutic options.Hence efforts are now taken to screen few medicinal plants, which are both economic and less toxic. Among the several plants screened, we have chosen the acetone extract of Elephantopus scaber from which we purified a new terpenoid for our study. Its structure was generated using CHEMSKETCH software and the activity prediction was done using PASS PREDICTION software. We have confirmed the mechanism of anti-bacterial effect of terpenoid using Computer – Aided Drug Design (CADD) with computational methods to simulate drug – receptor interactions. The Protein-Ligand interaction plays a significant role in the structural based drug designing. In this present study we have taken the Autolysin, the bacteriolytic enzyme, that digest the cell wall peptidoglycon. The autolysin and terpenoid were docked using HEX docking software and the docking score with minimum energy value of -209.54 was calculated. It infers that the terpenoid can inhibit the activity of autolysin by forming a strong atomic interaction with the active site residues. Hence the terpenoid can act as a drug for bacterial infections. Further investigations can be carried out to predict the activity of terpeniod on other targets.
机译：在过去的十年中，金黄色葡萄球菌引起了人们的极大关注，因为它是糖尿病患者尿路感染的主要原因。超广谱β-内酰胺酶（ESβL）生产商对几种常规抗生素具有高度抗性。这限制了治疗选择。因此现在努力筛选经济和毒性较小的药用植物。在筛选出的几种植物中，我们选择了Elephantopus scaber的丙酮提取物，从中纯化了一种新的萜类化合物用于我们的研究。使用CHEMSKETCH软件生成其结构，并使用PASS PREDICTION软件进行活性预测。我们已经使用计算机辅助药物设计（CADD）和模拟药物-受体相互作用的计算方法，确认了类萜的抗菌作用机理。蛋白质-配体相互作用在基于结构的药物设计中起重要作用。在本研究中，我们采用了溶菌酶Autolysin来消化细胞壁肽聚糖。使用HEX对接软件将自溶素和萜类化合物对接，并计算出最小能量值为-209.54的对接得分。推测萜类化合物可通过与活性位点残基形成强原子相互作用而抑制自溶素的活性。因此，萜类可以用作细菌感染的药物。可以进行进一步的研究来预测萜烯对其他靶标的活性。

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