14640

10.30848/PJB2027-3(11)

LC-MS QTOF analysis of Valeriana wallichii DC. and integrated in silico and in vitro analysis for potential antidiabetic and anti-glycation activities

Abdul Samad Khan, Abdul Haleem Shah, Sadia Chaman, Sidra Altaf, Ayesha Haleem Shah, Muhammad Zafar and Adnan Amin

Traditional medicinal plant Valeriana wallichii is comprised of diverse medicinal phytochemicals with a broad range of bioactivities. This investigation comprehensively evaluates antidiabetic and antiglycation activities of V. wallichii. An integrated analytical-computational and In vitro approach was used, comprising LC–MS Qtof analysis, In silico ADME profiling and docking analysis and antioxidant, antidiabetic and AGEs inhibitory assays.  Phytochemical profiling identified multiple compounds, like phenolics, flavonoids, phenolics and terpenoids. Significant activity antioxidant potential was shown by ethyl acetate part (H₂O₂ scavenging: 81.2%, DPPH IC₅₀ 0.091 mg/mL), α-glucosidase inhibition (IC₅₀ 0.13 mg/mL) and antiglycation effects, including decreased fructosamine levels (~0.48 mM/mL), higher carbonyl trapping (~23 μM/mg), and inhibition of β-amyloid formation. Further, a marked protection against groups was also noticed in the case of the ethyl acetate fraction. Favorable drug likeness and ADMET profiles were noticed during In silico analysis with valerianic acid and Valeriandoid F showing strong binding affinities (up to −7.3 kJ·mol⁻¹) against key protein targets including 3CJJ, 3TOP and 4F5S. These interactions were stabilized by hydrogen bonding and hydrophobic bonds. It was thus evident that V. wallichii, especially its semi-polar fraction, can modulate oxidative stress, carbonyl formation, and protein glycation pathways related to diabetic complications. Further In vivo validation is required to confirm its clinical applicability.

inpress

2027 59 3