UHPLC-QTOF-MS/MS metabolites profiling and antioxidant/antidiabetic attributes of Cuscuta reflexa grown on Casearia tomentosa: exploring phytochemicals role via molecular docking

Abstract

ABSTRACT Present study reports metabolites profiling, antioxidant, and antidiabetic effects of Cuscuta reflexa grown on Casearia tomentosa. The UHPLC-QTOF-MS/MS method was used to characterize phytochemicals in most potent extract. Thirteen bioactive compounds/metabolites including (2S)-3-(β-D-galactopyranosyloxy)-2-(hexanoyloxy)propyl nonanoate, 4-O-β-D-glucosyl-4-coumaric acid, isorhamnetin-3-O-glucoside, 7-(α-D-glucopyranosyloxy)-2,3,4,5,6-pentahydroxyheptanoic acid, 13S-hydroxyoctadecadienoic acid, astragaloside derivative, salicylic acid, oleanolic acid, citric acid, pinellic acid, quinic acid, caffeic acid derivative and caffeic acid-3-glucoside were detected in 80% hydroethanolic (HE) extract. Among different extracts (aqueous, 20–80% HE and pure ethanolic), 80% HE extract showed maximum TPC (186.19 ± 2.15 mg GAE/g DE) and TFC (106.50 ± 1.68 mg RE/g DE). A strong correlation was observed between TPC, TFC, DPPH radical scavenging (IC50 = 60.64 ± 1.74 µg/mL) and TAP activity (235.96 ± 1.33 mg AAE/g DE) of 80% HE extract among others. The same extract also depicted highest α-amylase and α-glucosidase enzyme inhibition with IC50 of 71.84 ± 1.06 and 57.25 ± 1.40 µg/mL, respectively. Molecular docking was performed to explore possible role of identified phytochemicals. Binding affinity data as well as interaction patterns have revealed possible interaction of the identified bioactives against α-glucosidase and α-amylase. Moreover, intra-molecular charge transfer, energies of the FMOs, HOMO-LUMO-Egaps, MEP and IP were also explained. The present findings suggested that, C. reflexa is a promising natural antioxidant and antidiabetic agent, thus supporting the use of this plant for designing related functional foods and nutra-pharmaceuticals.