Interaction of zincite, alpha-terpineol, geranyl acetate, linalool, myrcenol, terpinolene, and thymol with virulence factors of Escherichia coli, Mycobacterium tuberculosis, Pseudomonas aeruginosa, and Staphylococcus aureus.

IF 4.2 2区 医学 Q1 INFECTIOUS DISEASES Expert Review of Anti-infective Therapy Pub Date : 2024-04-01 Epub Date: 2023-07-23 DOI:10.1080/14787210.2023.2238123
Mehran Alavi, Morahem Ashengroph
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Abstract

Background: Based on gas chromatography - mass spectrometry (GC-MS) results of a previous study, six metabolites including alpha-terpineol, geranyl acetate, linalool, myrcenol, terpinolene, and thymol showed significantly higher amounts relative to other metabolites.

Methods: A continuation of the previous study, the interaction of these metabolites with the main virulence factors of P. aeruginosa (pseudomonas elastase and exotoxin A), Staphylococcus aureus (alpha-hemolysin and protein 2a), Mycobacterium tuberculosis (ESX-secreted protein B and the serine/threonine protein kinase), and Escherichia coli (heat-labile enterotoxin and Shiga toxin) were evaluated by molecular docking study and molecular simulation.

Results: In the case of Shiga toxin, higher and lower binding affinities were related to alpha-terpinolene and zincite with values of -5.8 and -2.6 kcal/mol, respectively. For alpha-hemolysin, terpinolene and alpha-terpinolene demonstrated higher binding affinities with similar energies of -5.9 kcal/mol. Thymol and geranyl acetate showed lower binding energy of -5.7 kcal/mol toward protein 2a. Furthermore, thymol had a higher binding affinity toward heat-labile enterotoxin and ESX-secreted protein B with values of -5.9 and -6.1 kcal/mol, respectively.

Conclusions: It is concluded that the availability of secondary metabolites of A. haussknechtii surrounding zinc oxide (ZnO) NPs can hinder P. aeruginosa by inactivating Pseudomonas elastase and exotoxin.

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锌石、α-松油醇、乙酸香叶酯、芳樟醇、月桂烯醇、萜品醇和百里酚与大肠杆菌、结核分枝杆菌、绿脓杆菌和金黄色葡萄球菌毒力因子的相互作用。
背景:根据之前研究的气相色谱-质谱(GC-MS)结果,α-松油醇、乙酸香叶酯、芳樟醇、香叶醇、萜品醇和百里酚等六种代谢物的含量明显高于其他代谢物:方法:继续先前的研究,研究这些代谢物与铜绿假单胞菌(P. aeruginosa)主要毒力因子的相互作用。方法:继续先前的研究,通过分子对接研究和分子模拟评估了这些代谢物与铜绿假单胞菌(弹性蛋白酶和外毒素 A)、金黄色葡萄球菌(α-溶血素和蛋白 2a)、结核分枝杆菌(ESX 分泌蛋白 B 和丝氨酸/苏氨酸蛋白激酶)和大肠杆菌(热嗜酸性肠毒素和志贺毒素)的主要致病因子之间的相互作用:就志贺毒素而言,α-萜品烯和锌矿的结合亲和力较高和较低,分别为-5.8和-2.6 kcal/mol。对于α-溶血素,萜品油烯和α-萜品油烯的结合亲和力较高,能量相似,均为-5.9 kcal/mol。百里酚和乙酸香叶酯与蛋白质 2a 的结合能较低,为-5.7 kcal/mol。此外,百里酚与热嗜性肠毒素和 ESX 分泌蛋白 B 的结合亲和力较高,分别为 -5.9 和 -6.1 kcal/mol:结论:氧化锌(ZnO)氮氧化物周围的A. haussknechtii次生代谢物可以通过灭活假单胞菌弹性蛋白酶和外毒素来抑制铜绿假单胞菌。
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来源期刊
CiteScore
11.20
自引率
0.00%
发文量
66
审稿时长
4-8 weeks
期刊介绍: Expert Review of Anti-Infective Therapy (ISSN 1478-7210) provides expert reviews on therapeutics and diagnostics in the treatment of infectious disease. Coverage includes antibiotics, drug resistance, drug therapy, infectious disease medicine, antibacterial, antimicrobial, antifungal and antiviral approaches, and diagnostic tests.
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