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Discovery of anti-melanogenic components in persimmon (Diospyros kaki) leaf using LC-MS/MS-MN, AlphaFold2-enabled virtual screening and biological validation.
- Source :
-
Food Chemistry . Oct2024, Vol. 455, pN.PAG-N.PAG. 1p. - Publication Year :
- 2024
-
Abstract
- Persimmon (Diospyros kaki) leaf is widely used as a tea substitute in East Asia, offering potential health benefits. Although studies have highlighted their effects on hyperpigmentation disorders, the active components remain unidentified. This study introduces a novel approach combining LC-MS/MS-based molecular networking with AlphaFold2-enabled virtual screening to expedite the identification of bioactive components in persimmon leaf. A total of 105 compounds were identified by MS/MS analysis. Further, virtual screening identified five flavonoids with potential anti-melanogenic properties. Bioassays confirmed myricetin, quercetin, and kaempferol inhibited melanogenesis in human melanocytes in a dose-dependent manner. Biolayer interferometry assays revealed strong binding affinity between these flavonols and hsTYR, with K D values of 23.26 ± 11.77 for myricetin, 12.43 ± 0.37 for quercetin, and 14.99 ± 3.80 μM for kaempferol. Molecular dynamics simulations provided insights into the binding interactions of these flavonols with hsTYR, particularly highlighting the essential role of the 3-OH group on the C-ring. This study elucidates the bioactive components responsible for the anti-melanogenic effects of persimmon leaf, supporting their use in product development. [Display omitted] • A novel integrated approach facilitated the rapid identification of bioactive compounds. • LC-MS/MS-MN identified 105 compounds in persimmon leaf. • AlphaFold2-enabled virtual screening rapidly fished out anti-melanogenic components. • Flavonol aglycones were determined as the main active components of persimmon leaf. • The 3-OH of the flavonol C-ring plays a crucial role in binding to hsTYR. [ABSTRACT FROM AUTHOR]
- Subjects :
- *FLAVONOLS
*PERSIMMON
*DIOSPYROS
*MOLECULAR dynamics
*BIOACTIVE compounds
Subjects
Details
- Language :
- English
- ISSN :
- 03088146
- Volume :
- 455
- Database :
- Academic Search Index
- Journal :
- Food Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 178234201
- Full Text :
- https://doi.org/10.1016/j.foodchem.2024.139814