Metabolite profiling and evaluation of antioxidant, antidiabetic, and antibacterial potential of Thymus linearis Benth. supported by molecular docking and PASS prediction

Plant-based products have emerged as a high-rise need. Thymus linearis, a hilly herb, represents a promising resource of natural bioactive compounds. This work targets multiple impacts of essential oil of T. linearis, examining its chemical variability across different geographical regions, giving a GC-MS-based metabolite profile of T. linearis essential oil, along with tests done in vitro and in silico to see how well it works as an antioxidant (DPPH, ABTS, and metal chelating activity), antidiabetic (α-amylase assay), and antibacterial (disc-diffusion against E. coli and B. subtilis) agent. The essential oil was extracted via hydrodistillation from three locations: Ranikhet (RTL), Almora (ATL), and Lohaghat (LTL). Thymol (61.95% to 73.05%) was dominant in all three locations, with RTL being the maximum. The components like γ-terpinene, p-cymene, and β-(E)-caryophyllene were prominent in T. linearis in varying percentages. Oxygenated monoterpenes dominated the essential oils (RTL: 79.24%, ATL: 77.24%, LTL: 65.28%). RTL showed the best results in the DPPH test and exhibited antibacterial activity producing inhibition zones, even at a lower amount (200 µg/mL) against E. coli and B. subtilis strains that was similar to the standard. LTL demonstrated the best α-amylase assay. In silico molecular docking of thymol, γ-terpinene, and p-cymene was found to strongly attach to target proteins, backing up the lab results. PASS prediction and Lipinski's rule were also employed to support the present study.