Journal
FOOD AND CHEMICAL TOXICOLOGY
Volume 150, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.fct.2021.112086
Keywords
Malus micromalus Makino fruit; Tyrosinase; Spectrum-effect relationship; Component knock-out; molecular docking
Categories
Funding
- University Students' Innovation and Entrepreneurship Project of the Ministry of Education [202010475096]
- Project in Science and Technology of Kaifeng City [1908007]
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The study utilized chromatography and mass spectrometry to establish fingerprints of Malus micromalus Makino fruit, identifying various active compounds through tyrosinase kinetics experiments and molecular docking analysis. This provides a methodological support for further exploration of active compounds in edible plants.
Fingerprints of 20 batches of Malus micromalus Makino fruit were established by HPLC coupled with hierarchical cluster analysis (HCA) and principal component analysis (PCA) to estimate the common peaks on the basis of traditional similarity evaluation methods. Chromatographic peaks were identified as p-coumaric acid (P2), ferulic acid glycoside (P6), 4-O-beta-Glucopyranosyl-cis-coumaric acid (P8), phloretin-2'-xyloglucoside (P10), phloridzin (P11) and quercetin-3-O-alpha-rhamnoside (P12) by UPLC-MS/MS method. The results of tyrosinase kinetics experiments showed that: P2 and the concentration of P11 was greater than 0.50 mmol/L mainly had a competitive inhibitory effect on tyrosinase, and the concentration of phlorizin was less than at 0.25 mmol/L, it has a mixed inhibitory effect. P8 was mainly a non-competitive activation type in the concentration range, while P12 was a mixed activation type. The results of tyrosinase molecular docking showed that: P2, P8, P11, P12 was located in the active center of the hydrophobic pocket of the enzyme. They bound to tyrosinase residues by hydrogen bonds and interacted with many hydrophobic residues around them to maintain the structure of the complex. This research provides a rapid method to determine the active compounds in edible plants with the technology of spectrum-effect relationship, component knock-out and molecular docking.
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