Chromatographic Analysis and Enzyme Inhibition Potential of Reynoutria japonica Houtt.: Computational Docking, ADME, Pharmacokinetic, and Toxicokinetic Analyses of the Major Compounds.

Abstract

Background:Reynoutria japonica Houtt. has been used for inflammatory diseases, skin burns, and high cholesterol in traditional Chinese medicine, and the roots and rhizomes of the plant were registered in the Chinese Pharmacopoeia. This study evaluated the enzyme inhibitory activities of R. japonica extracts from Türkiye. Its major phytochemical content was elucidated, molecular interaction studies of the main compounds were conducted, and toxicokinetic predictions and absorption, distribution, metabolism, and elimination studies were performed with in silico methods. Methods: R. japonica extracts were tested for their enzyme inhibitory activities using an ELISA microplate reader. The phytochemical profile was elucidated by LC-MS QTOF. Docking and other in silico studies evaluated interactions of its main components with cholinesterase, collagenase, and elastase. Results: R. japonica exhibited significant cholinesterase inhibitory effectiveness, while the stem and root extracts showed moderate tyrosinase inhibition. R. japonica leaf (IC₅₀ = 117.20 ± 4.84 g/mL) and flower extracts (IC₅₀ = 111.40 ± 1.45 µg/mL) exhibited considerable elastase activity. R. japonica leaf (IC₅₀ = 171.00 ± 6.76 g/mL) and root (IC₅₀ = 160.00 ± 6.81 g/mL) extracts displayed similar and potent collagenase inhibition. In the LC-MS QTOF analysis, procyanidin dimer, catechin, piceid, torachrysone, and its glucoside isomers were identified as the major components and resveratrol as the minor component. Galloylglucose showed the strongest binding at cholinesterase via key hydrogen bonds, while emodin-6-glucoside and emodin formed stable interactions with elastase. Piceid displayed significant polar and water-mediated contacts with collagenase. These findings underscore the potential of these ligands as protein inhibitors. In silico predictions reveal that emodin possessed the most favorable drug-like properties but posed potential interaction risks. Conclusions: This research represents the first investigation of the bioactivity and phytochemistry of R. japonica grown and documented in 2020 in Türkiye. Our findings point out that R. japonica could be used for cosmetic purposes, and further studies on neurological disorders could be performed.