Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potential

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Introduction: Essential Oils (EOs) are a rich source of secondary metabolites that exhibit various biological activities. Methods: evaluations for possible antioxidant, antidiabetic, and anti-AGEs actions. Results: GCMS analysis identified β-pinene (30%) as major component, succeeded by caryophyllene (29.37%), o-xylene (8.98%), aromadendrine (8.29%), and α-himachalene (6.82%). Molecular docking showed significant interaction of transcription regulators 1JIJ with Caryophyllene oxide (ΔG -7.5 (kJ mol-1), 3TOP with α-himachalene (ΔG -6.8 (kJ mol-1) and 4F5S with α-himachalene (ΔG -7.7 (kJ mol-1). The EO exhibited elevated phenolic content (26.3±0.45 mg/G GAE) and considerable antioxidant capacity in DPPH (14.2±0.62), H2O2 (73.3±1.7), and FRAP assays (312±14.6 μg). The antidiabetic assays demonstrated a notable inhibition of α-glucosidase (IC50 0.12 mg/mL) and advanced glycation end products (AGEs) in both non-oxidative (IC50 0.052 mg/mL) and oxidative modes (IC50 1.61 mg/mL). During mechanistic investigations it was observed that EO exerts a protective effect against β-amyloid formation and significantly entraps carbonyl moieties. Conclusions: It was observed that P. roxburghii EO has notable antidiabetic and anti-AGEs properties and these finding support a good potential for management of diabetes and allied co-morbidities. In future formulation design studies can be helpful for pharmaceutical industry to opt the formulation.

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