Appraisal of chemical composition and biological activities of thyme essential oil: an insight to <i>in-silico</i> molecular docking studies

The current study aims to ascertain the chemical composition and biological activities of thyme leaves essential oil (TEO), with an emphasis on its <i>in silico</i> molecular docking studies targeting the antibacterial properties of its constituents. TEO was extracted from dried leaves using a standardized procedure, with a yield of 0.75%. The chemical constituents of TEO were identified using Gas Chromatography-Mass Spectrometry (GC-MS). The primary compounds detected included carvacrol, o-acetyl thymol, α-pinene, and spathulenol. Subsequently, the antioxidant activity of the isolated oil was measured, and the results showed that the total phenolic contents (TPC) was 4.69 ± 0.17 GAE mg/100 g, the total flavonoid contents (TFC) was 1.45 ± 0.04 CE mg/100 g, the ferric reducing antioxidant potential (FRAP) ranged from 0.07-0.81, and the DPPH radical scavenging activity was 42.88-86.94%. TEO exhibited notable antibacterial activity against certain strains of <i>Staphylococcus aureus</i> and <i>Escherichia coli</i>. The molecular docking studies were then conducted to further investigate the interaction of TEO’s potent metabolites with key bacterial enzymes, identifying spathulenol and caryophyllene as the best-interacting ligands. Hemolytic activity tests of TEO indicated negligible cytotoxic effects. These findings support that TEO holds great potential for the development of functional food and nutra-pharmaceuticals.