LC–MS/MS phytochemical profiling, antioxidant activity, and enzyme inhibitory of Potentilla reptans L. root: Computational studies and experimental validation

Abstract

This study attends to evaluate the phytochemical, antioxidant capacity and enzyme inhibition effects of different solvent of Potentilla reptans L. (P. reptans) root extracts (ethyl acetate fraction and methanolic extract) from Iran. The extracts were probed for the total phenolic and flavonoid content. The phytochemical profile was determined using an ultra-high performance liquid chromatography (LC)–tandem mass spectrometry (MS/MS) technique. The DPPH, FRAP, CUPRAC, ABTS, metal chelating, and phosphomolybdenum assays were used to evaluate antioxidant activity. Furthermore, in silico molecular docking and ADMET analysis were carried out on their identified compounds to predict the compounds’ pharmacokinetic indicators and toxicity. The results exhibited that the ethyl acetate fraction has higher levels of total phenolics (120.87 ± 0.63 mg GAE/g) and flavonoids (2.47 ± 0.02 mg RE/g) contents compared to the methanol extract (120.87 ± 0.63 mg GAE/g and 1.33 ± 0.07 mg RE/g, respectively). Moreover, antioxidant assays revealed that ethyl acetate fraction demonstrated higher radical scavenging (DPPH and ABTS) and reducing abilities (FRAP and CUPRAC) than the methanol extract. While, the methanol extract exhibited a stronger chelating ability (22.29 mg EDTAE/g) compared to the ethyl acetate fraction (19.34 mg EDTAE/g). LC/MS analysis exerted 18 compounds in the ethyl acetate fraction and 20 compounds in the methanol extract, including phenolic acids, proanthocyanidins and their derivatives. However, the most of compounds were similar in the both of them. In AChE, BChE, and amylase enzyme inhibition assays, the methanolic extract exhibited higher activity compared with the ethyl acetate fraction. While, the both of them showed similar inhibitory abilities in the tyrosinase inhibition test, but, no significant activity against glucosidase. Based on the results of phytochemical, biological, and computational studies, P. reptans root can be regarded as a potential source of ingredients for the innovative pharmaceutical and nutraceutical applications.