Laboratory of Microbial Biotechnology and Enzymes Engineering (LR15CBS06), Center of Biotechnology of Sfax (CBS), University of Sfax, Road of Sidi Mansour Km 6, P.O. Box 1177 Sfax 3018, Tunisia.
Biomed Res Int. 2022 Jul 21;2022:3368883. doi: 10.1155/2022/3368883. eCollection 2022.
Questions have been raised apropos the emerging problem of microbial resistance, which may pose a great hazard to the human health. Among biosafe compounds are essential oils which captured consumer draw due to their multifunctional properties compared to chemical medication drugs. Here, we examined the chemical profile and the mechanism(s) of action of the essential oil (TVEO) against a Gram-negative bacterium Typhimurium ATTCC 10028 ( Typhimurium ATTCC 10028) and two Gram-positive bacteria ATCC 6538 ( ATCC 6538) and ATCC 19117 ( ATCC 19117). Findings showed that TVEO was principally composed of thymol, o-cymene, and -terpinene with 47.44, 16.55, and 7.80%, respectively. Molecular docking simulations stipulated that thymol and -sesquiphellandrene (a minor compound at 1.37%) could target multiple bacterial pathways including topoisomerase II and DNA and RNA polymerases of the three tested bacteria. This result pointed plausible impairments of the pathogenic bacteria cell replication and transcription processes. Through computational approach, the VEGA quantitative structure-activity relationship (QSAR) model, we revealed that among twenty-six TVEO compounds, sixteen had no toxic effects and could be safe for human consumption as compared to the Food and Drug Administration (FDA) approved drugs (ciprofloxacin and rifamycin SV). Assessed by the SwissADME server, the pharmacokinetic profile of all identified TVEO compounds define their absorption, distribution, metabolism, and excretion (ADME) properties and were assessed. In order to predict their biological activity spectrum based on their chemical structure, all TVEO compounds were subjected to PASS (Prediction of Activity Spectra for Substances) online tool. Results indicated that the tested compounds could have multiple biological activities and various enzymatic targets. Findings of our study support that identified compounds of TVEO can be a safe and effective alternative to synthetic drugs and can easily combats hazardous multidrug-resistant bacteria.
人们对微生物耐药性这一新兴问题提出了质疑，它可能对人类健康造成极大危害。在生物安全化合物中，精油因其多功能特性而受到消费者的青睐，与化学药物相比具有优势。在这里，我们研究了精油（TVEO）对革兰氏阴性菌 肠炎沙门氏菌 ATCC 10028（肠炎沙门氏菌 ATCC 10028）和革兰氏阳性菌 金黄色葡萄球菌 ATCC 6538（金黄色葡萄球菌 ATCC 6538）和 表皮葡萄球菌 ATCC 19117（表皮葡萄球菌 ATCC 19117）的化学特征和作用机制。研究结果表明，TVEO 主要由百里酚、对伞花烃和 -松油烯组成，分别占 47.44%、16.55%和 7.80%。分子对接模拟表明，百里酚和 -松油烯（一种含量为 1.37%的次要化合物）可以靶向三种测试细菌的多个细菌途径，包括拓扑异构酶 II 和 DNA 和 RNA 聚合酶。这一结果表明，致病细菌的细胞复制和转录过程可能受到干扰。通过计算方法，VEGA 定量构效关系（QSAR）模型，我们揭示了在 26 种 TVEO 化合物中，有 16 种没有毒性作用，并且可以像美国食品和药物管理局（FDA）批准的药物（环丙沙星和利福霉素 SV）一样安全供人类食用。通过瑞士 ADME 服务器评估，所有鉴定的 TVEO 化合物的药代动力学特征定义了它们的吸收、分布、代谢和排泄（ADME）特性，并进行了评估。为了根据其化学结构预测其生物活性谱，所有 TVEO 化合物都被提交给在线 PASS（预测物质活性谱）工具。结果表明，测试化合物可能具有多种生物活性和各种酶靶标。我们的研究结果支持鉴定的 TVEO 化合物可以作为合成药物的安全有效替代品，并能有效对抗危险的多药耐药菌。
