The Journal of Phytopharmacology 2024; 13(2):90-96 ;   DOI:10.31254/phyto.2024.13202

Research Article

In silico Exploration of Essential Oil Constituents in Combating Multidrug-Resistant Staphylococcus aureus Infected Wounds

Bibu John Kariyil¹ , Divya Rajaselvi N² , Suja Rani S³ , Nisha AR⁴ , Aathira KK⁵ , Varsha B⁶ , Ashmi CS⁶ , Anoopraj R⁷ , Uma R⁸

Bibu John Kariyil,Divya Rajaselvi N,Suja Rani S,Nisha AR,Aathira KK,Varsha B,Ashmi CS,Anoopraj R,Uma R

1. Assistant Professor, Department of Veterinary Pharmacology and Toxicology, College of Veterinary and Animal Sciences, Mannuthy, Kerala 680651, India
2. MVSc Scholar, Department of Veterinary Pharmacology and Toxicology, College of Veterinary and Animal Sciences, Mannuthy, Thrissur- 680651, India
3. Associate Professor, Department of Veterinary Pharmacology and Toxicology, College of Veterinary and Animal Sciences, Mannuthy, Thrissur- 680651, India
4. Associate Professor and Head, Department of Veterinary Pharmacology and Toxicology, College of Veterinary and Animal Sciences, Mannuthy, Thrissur 680651, India
5. PhD Scholar, Department of Veterinary Pharmacology and Toxicology, College of Veterinary and Animal Sciences, Mannuthy, Thrissur 680651, India
6. MVSc Scholar, Department of Veterinary Pharmacology and Toxicology, College of Veterinary and Animal Sciences, Mannuthy, Thrissur 680651, India
7. Assistant Professor, Department of Veterinary Pharmacology and Toxicology, College of Veterinary and Animal Sciences, Mannuthy, Thrissur 680651, India
8. Associate Professor and Head, Department of Veterinary Biochemistry, College of Veterinary and Animal Sciences, Mannuthy, Thrissur 680651, India

*Author to whom correspondence should be addressed.

Received: 26th February, 2024 / Accepted: 9th April, 2024 / Published : 19th April, 2024

Abstract

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This research explores the multifaceted pharmacological actions of essential oils and its constituents, derived as secondary metabolites from aromatic plants, with a particular focus on their potent wound healing and antibacterial activities, elucidating their significance in therapeutic approach towards infected wounds. An in silico screening  was carried out to identify the interaction between the bioactive essential oil contituents (EOC) such as cinnamaldehyde, citral, geraniol, linalool, and p-cymene, docked against various target proteins associated with antibiotic resistance and wound healing, including mec A (PDB ID- 4DK1), nor A (PDB ID- 7LO8), TGF- β1 (PDB ID- 1PY5), TGF- β2 (PDB ID- 1M9Z), VEGF (PDB ID-3QTK), GSK-3β (PDB ID-1Q5K) and MMP-9 (PDB ID-5UE4). The docking was done with AutoDock V 4.0 using five EOCs against seven receptors and the binding energy was gaged. The binding energy of EOCs were observed to be ranging from -5.3 kcal/mol to -2.55 kcal/mol. Notably, all the screened EOCs exhibited favourable binding affinity with GSK-3β, indicating their potential role in the inflammatory phase of wound healing. Additionally, towards antibiotic resistance, all EOC displayed adequate binding affinity with norA, suggesting their potential in modulating multidrug resistant efflux pumps. Compliance with Lipinski's rule, positions these EOC as promising candidates for drug development, particularly in the context of wound healing and antibiotic resistance. This study holds the promise of contributing novel insights to the field of wound care and combating antibiotic resistance, paving the way for innovative approaches in addressing the challenges posed by multi-drug resistant Staphylococcus aureus (MDRSA) infected wounds.

Keywords

Essential oil constituents, Wound healing, Antibiotic resistance, MDRSA

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