Comprehensive phytochemical profiling, molecular interaction studies, and ADMET analysis of hexane and methanol extracts of Isodon coesta from Uttarakhand’s Himalayan Region

The present study investigated the antioxidant and pharmacological potential of Isodon coesta using phytochemical, in-vitro, and in-silico approaches to address the limited scientific evidence regarding its bioactive constituents and possible biological relevance. Methanolic and hexane extracts of I. coesta were evaluated for total phenolic content (TPC), total flavonoid content (TFC), total antioxidant capacity (TAC), DPPH radical scavenging activity, GC–MS profiling, molecular docking against human peroxiredoxin-5 and NADPH oxidase, and ADMET prediction analysis. The methanolic extract exhibited higher TPC (31.37 ± 0.0111 mg GAE/g), TFC (313.28 ± 0.0083 mg QE/g), and TAC (8.61 ± 0.023 mg AAE/g) than the hexane extract. GC–MS identified phytol (12.22%) and pregnenolone (7.54%) as major constituents in the methanolic extract, whereas squalene (11.79%) and 2-methylhexacosane (9.68%) predominated in the hexane extract. The methanolic extract showed comparatively better but moderate antioxidant activity, with DPPH IC₅₀ values of 748.38 ± 22.77 µg/mL compared to 794.13 ± 26.06 µg/mL for the hexane extract. Docking analysis demonstrated moderate binding affinities of pregnenolone acetate and phytol toward antioxidant-related targets. ADMET analysis indicated that certain compounds possessed high lipophilicity and low gastrointestinal absorption, which may limit oral bioavailability. The findings suggest that I. coesta may represent a potential source of flavonoid-associated bioactive metabolites with moderate antioxidant relevance. However, the docking findings remain predictive in nature and require further validation. Future studies should focus on in vivo investigations, molecular dynamics simulations, and quantitative phytochemical analyses using validated techniques such as HPLC or LC–MS to confirm the biological relevance of the identified compounds.