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

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.

KEYWORDS:

• Biocompatible NPs
• medicinal plant species
• primary and secondary metabolites
• Zinc oxide NPs
• multidrug-resistant bacteria

Declaration of interest

The authors have no relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or material discussed in the manuscript. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.

Reviewer disclosures

Peer reviewers on this manuscript have no relevant financial or other relationships to disclose.

Additional information

Funding

This study was supported by the Research Council of the University of Kurdistan for their financial support under Grant Agreement Number 00/9/34027/2021.