Phytochemical profiling, biological activities, and molecular docking analysis of Dorycnium pentaphyllum subsp. haussknechtii

BACKGROUND In the current study, the biological activity fingerprint of Dorycnium pentaphyllum subsp. haussknechtii was investigated by an interdisciplinary approach through analysis of its phytochemical content, antioxidant capacity, enzyme inhibitory potential and molecular docking. RESULTS The analysis of the phytochemical content by liquid chromatography–tandem mass spectrometry was characterized by the presence of flavan‐3‐ols, such as epicatechin, epigallocatechin, and catechin, as well as quercetin‐derived flavonoids such as isoquercitrin. Analysis of the antioxidant capacity by 2,2‐diphenyl‐1‐picrylhydrazyl, 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid), ferric reducing antioxidant power, Fe 3+ –Fe 2+ reducing and cupric reducing antioxidant capacity methods indicated the strong antioxidant capacity of the plant extract. In addition, the plant extract was able to modulate biological enzyme activity effectively, with IC 50 values of 111.78 μg mL −1 for acetylcholinesterase, 22.07 μg mL −1 for butyrylcholinesterase, 1.39 μg mL −1 for α‐glucosidase, 7.34 μg mL −1 for carbonic anhydrase I, and 17.41 μg mL −1 for carbonic anhydrase II. To have a better understanding of the molecular mechanism for the plant extract's properties, the major phenolic compounds present in the plant extract were investigated for molecular docking with their respective enzymes. As such, the results revealed a strong binding affinity and conformational stability, with strong hydrogen bonding and π–π interactions. CONCLUSION Generally, the properties revealed by the plant extract indicate that the phenolic content, strong antioxidant properties, and enzyme inhibition activity of D. pentaphyllum subsp. haussknechtii have shown great potential for being a useful natural source for therapeutic lead compounds.