Biological Activities of Elsholtzia ciliata Essential Oil Grown in Vietnam: Experiment-Based Evidence and Computation-Based Mechanism

Abstract

Elsholtzia ciliata (Thunb.) Hyland. (Lamiaceae) has been known by folk experiences for various medicinal treatments such as colds, fever, flu, headache, dizziness, rheumatism, pharyngitis, abdominal pain, diarrhea, vomiting, measles, and itchy sores. This study aims to determine natural components, antimicrobial, and antioxidant tests, as well as molecular docking simulation predicts the most effective ligands from the E. ciliata essential oil. Experimentally, gas chromatography-mass spectrometry identified 44 natural components (1-44), accounting for 91.67 %, and 4 unknown compounds, 0.23 %; antimicrobial assays registered IZD_min 18.1 mm and MIC 0.5 mg.mL^-1; antioxidant tests (2,2-diphenyl-1-picrylhydrazyl, DPPH) resulted in IC₅₀ 14.78 ± 1.24 mg.mL^-1. Computationally, molecular docking simulation predicts the most effective ligands against YmgB protein structure; 14-2OXL > 2-2OXL > 1-2OXL > 17-2OXL > 15-2OXL. The significant contribution might be from 14 (Carveol: 27.35 %; DS -11.4 kcal.mol^-1; root-mean-square deviation, RMSD 0.75 Å) and 17 (cis-Verbenyl acetate: 29.85 %; DS -10.4 kcal.mol^-1; RMSD 1.54 Å). Physical properties predict their suitability for biocompatible applications; ADMET pharmacokinetics and pharmacology predict their safety for medicinal use, especially oral intake. The results encourage further attempts at E. ciliata essential oil for pharmaceutical developments.