Phytochemical fingerprinting of <i>Tagetes patulla</i> essential oil and determination of antioxidant, anti AGEs potential by using <i>in vitro</i> and integrated computational analysis

Advance glycation end products (AGEs) and very crucial in development of diabetic complications since these are main reason for protein structure deformation. We investigated Tagetes patula ( T. patula ) essential oil (EO) for its AGEs inhibitory potential using computational (ADMET, docking) and experimental (antioxidant, Anti AGEs) validation. The caryophyllene (31.67%), β-caryophyllene (39.49%) and α -cedrene (16.21%) were major compounds noticed in GCMS analysis. Molecular docking with transcription regulators 3CJJ, 3TOP and 4F5S showed a stable complex formation with ligands. A significant lowering of oxidative stress was noticed in H 2 O 2 inhibition (62.3 ± 2.4), DPPH scavenging (22.1 ± 0.12) and FRAP assays (217 ± 16.7 µg AAE/g). The EO showed a substantial α-glucosidase (IC 50 0.094mg/mL) and AGEs inhibition in oxidative (IC 50 1.78 mg/mL) and non-oxidative (IC 50 1.4mg/mL) modes. Further in mechanistic studies a momentous results was recorded. It was this concluded that T. patula (EO) can be used for management of diabetes and AGEs and this is due to high terpenoid contents that posess significant antioxidant potential. Further in vivo and formulation design studies are proposed.