Investigation of Therapeutic Potential of Phenolic Constituents of Pleurospermum candollei and Enzyme Inhibitory Activities by In Vitro and In Silico Approach

ABSTRACT Pleurospermum candollei (DC.) Benth. ex C.B.Clarke is a wild edible herb, known for its nutritional benefits and has been used in traditional medicines. To explore the bioactivities responsible for its beneficial effects, in this study, we analyzed the n ‐butanol fraction of P. candollei for phenolic compounds using LC‐ESI‐MS/MS. It resulted in tentative identification of 12 polyphenols (4‐hydroxy benzoic acid, umbelliferone, caffeic acid, quinic acid, pinocembrin, esculin, chlorogenic acid, caffeic acid 3‐glucoside water adduct, caffeic acid 3‐glucoside, kaempferol 7‐ O ‐glucoside, luteolin 7‐ O ‐glucoside, and 3,5‐dicaffeoylquinic acid) based on MS 2 fragments. Molecular docking of the identified polyphenols showed their enzyme inhibitory potential. The IC 50 values of the tested fraction for lipoxygenase, acetylcholinesterase, urease, tyrosinase, and monoamine oxidase (MAO) A and B were 68.21 ± 1.06, 49.09 ± 1.63, 116.90 ± 0.72, 52.30 ± 0.15, 0.48 ± 0.03, and 2.23 ± 0.57 µg mL −1 , respectively. Based on current findings, we recommend the exploitation of the n ‐butanol fraction of P. candollei for use in biotherapeutic formulations.