In silico study of antibacterial tyrosyl-tRNA synthetase and toxicity of main phytoconstituents from three active essential oils

Abstract

The misuse and overuse of antibiotics have resulted in antibiotic resistance. However, there are alternative approaches that could either substitute antibiotics or enhance their effectiveness without harmful side effects. One such approach is the use of terpene-rich essential oils. In this study, we aimed to demonstrate the antibacterial activity of the main components of three plant essential oils, namely Anthemis punctata, Anthemis pedunculata and Daucus crinitus. Specifically, we targeted bacterial tyrosyl-tRNA synthetase, an enzyme that plays a critical role in bacterial protein synthesis. To investigate how the phytocompounds interact with the enzyme’s active sites, we employed a molecular docking study using Autodock Software Tools 1.5.7. Our findings revealed that all 28 phytocompounds bound to the enzyme’s active sites with binding energies ranging from −6.96 to −4.03 kcal/mol. These results suggest that terpene-rich essential oils could be a potential source of novel antimicrobial agents.

Communicated by Ramaswamy H. Sarma

Keywords:

• Molecular docking
• antibacterial
• tyrosyl-tRNA synthetase
• phytoconstituents
• essential oil

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors are grateful for supporting the Researchers Supporting Project number (RSP-2023R113), King Saud University, Riyadh, Saudi Arabia.