2. Academic Validation
  3. Discovery of anti-melanogenic components in persimmon (Diospyros kaki) leaf using LC-MS/MS-MN, AlphaFold2-enabled virtual screening and biological validation

Discovery of anti-melanogenic components in persimmon (Diospyros kaki) leaf using LC-MS/MS-MN, AlphaFold2-enabled virtual screening and biological validation

  • Food Chem. 2024 May 26:455:139814. doi: 10.1016/j.foodchem.2024.139814.
Jiazheng Liu 1,  Ting Xu 2,  Jianjun Ding 3,  Haoyue Wen 1,  Jieru Meng 1,  Qing Liu 1,  Xiaomei Liu 1,  Wei Zhang 1,  Guo-Yuan Zhu 1,  Zhi-Hong Jiang 4,  Jin Gao 5,  Li-Ping Bai 6
Affiliations

Affiliations

  • 1 State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Guangdong-Hong Kong-Macao Joint Laboratory of Respiratory Infectious Disease, Macau University of Science and Technology, Taipa, Macau, China.
  • 2 State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Guangdong-Hong Kong-Macao Joint Laboratory of Respiratory Infectious Disease, Macau University of Science and Technology, Taipa, Macau, China; Hunan Province Cooperative Innovation Center for Molecular Target New Drug Study, School of Pharmaceutical Science, Hengyang Medical School, University of South China, Hengyang, Hunan, China.
  • 3 School of Food Science and Technology, Jiangnan University, Wuxi, Jiangsu, China.
  • 4 State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Guangdong-Hong Kong-Macao Joint Laboratory of Respiratory Infectious Disease, Macau University of Science and Technology, Taipa, Macau, China. Electronic address: zhjiang@must.edu.mo.
  • 5 Increasepharm (Hengqin) Institute Co., Ltd., Zhuhai, Guangdong, China. Electronic address: gaojin@ykrskj.com.
  • 6 State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Guangdong-Hong Kong-Macao Joint Laboratory of Respiratory Infectious Disease, Macau University of Science and Technology, Taipa, Macau, China. Electronic address: lpbai@must.edu.mo.
PMID: 38824735 DOI: 10.1016/j.foodchem.2024.139814
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 KD 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.

Keywords

Anti-melanogenic; Bioactive components; Biological validation; LC-MS/MS-MN; Persimmon leaf; Virtual screening.

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