Bio-chemical characterization and in silico computational experimental properties of Trianthema triquetra Rottler & Willd.: A desert medicinal plant for industrial products

Abstract

This research work prospects the phytochemical and biological properties of different polarity solvent (methanol, ethyl-acetate, n-hexane, and n-butanol) extracts of Trianthema triquetra Rottler & Willd. The assessment of chemical profile was done by ascertaining total bioactive contents and UHPLC-MS analysis. Similarly, biological profile was analyzed via determination of antioxidant (DPPH, ABTS, FRAP, CUPRAC, phosphomolybdenum and metal chelation) and key enzyme inhibition (acetylcholinesterase, butyrylcholinesterase, α-amylase, α-glucosidase, and tyrosinase) potential. Principal component analysis (PCA) was also conducted to highlight the correlation amongst bioactive contents and tested bioassays. The highest proportion of total phenolic (59.85 mg GAE/g extract) and flavonoid (19.85 mg RE/g extract) contents were exhibited by methanol extract which might be correlated with its higher antioxidant capacity. Similarly, UHPLC-MS phytochemical profiling of the methanol extract unveiled the identification of 26 secondary metabolites belonging to phenolic, flavonoids, glucoside, coumarin, alkaloid, and fatty acid derivatives. The ethyl-acetate fraction exhibited the highest inhibition against BChE, α-amylase and α-glucosidase, while the n-butanol and n-hexane extracts were found to be the active against AChE and tyrosinase enzymes and the molecular docking studies explained the possible mechanism of enzyme inhibition. Results of antioxidant assays were further confirmed by PCA analysis, which shows highly effective association amid total bioactive contents and antioxidant assays.