ArticleACS omega2021
Molecular Simulation Study on the Interaction between Tyrosinase and Flavonoids from
Article in ACS omega, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Theoretical studies of arbutin, glutathione, and sea cucumber extracts as inhibitors of tyrosinase.Scientific reports · 2025Article
- A Novel Cystatin Gene from Sea Cucumber (Foods (Basel, Switzerland) · 2025Article
- Optimization and Validation of Maceration-Mediated Hydrodistillation to Extract Caryophyllene-Rich Essential Oil from Sea Buckthorn Berries.Food technology and biotechnology · 2025Article
- MRPL24 drives breast cancer metastasis and stemness by targeting c-MYC, BRD4, and STAT3.3 Biotech · 2025Article
- Computational screening for novelFrontiers in nutrition · 2025Article
- Integrating Computational Modeling and Experimental Validation to Unveil Tyrosinase Inhibition Mechanisms of Flavonoids fromACS omega · 2024Article
- Article
- In Vitro In Silico Screening Strategy and Mechanism of Novel Tyrosinase Inhibitory Peptides from Nacre ofMarine drugs · 2024Article
- In Silico Identification and Molecular Mechanism of Novel Tyrosinase Inhibitory Peptides Derived from Nacre ofMarine drugs · 2024Article
- Design, synthesis, and inhibitory activity of hydroquinone ester derivatives against mushroom tyrosinase.RSC advances · 2024Article
- An In Silico Study for Expanding the Utility of Cannabidiol in Alzheimer's Disease Therapeutic Development.International journal of molecular sciences · 2023Article
- Pinostrobin Suppresses the α-Melanocyte-Stimulating Hormone-Induced Melanogenic Signaling Pathway.International journal of molecular sciences · 2023Article
- Molecular Dynamics Modeling Based Investigation of the Effect of Freezing Rate on Lysozyme Stability.Pharmaceutical research · 2022Article
- Molecular docking analysis and evaluation of the antimicrobial properties of the constituents of Geranium wallichianum D. Don ex Sweet from Kashmir Himalaya.Scientific reports · 2022Article
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Isorhamnetin, kaempferol, myricetin, and quercetin are four kinds of secondary metabolites in sea buckthorn, which have a wide range of biological activities. Investigating their interactions with tyrosinase at the atomic level can improve the bioavailability of sea buckthorn. Both molecular docking and molecular dynamics simulation methods were employed to study the interactions of these ligands with tyrosinase. The results of molecular docking indicated that these four small molecules such as isorhamnetin, kaempferol, myricetin, and quercetin can all dock into the active center of tyrosinase, and by occupying the active site, they can prevent substrate binding, thereby reducing the catalytic activity of tyrosinase. Molecular dynamics simulation trajectory analysis showed that all tyrosinase-ligand complexes reach an equilibrium within 100 ns. In addition, quercetin has the lowest binding energy among these four ligands, and the complex with tyrosinase is the most stable. This study not only provides valuable information for improving the bioavailability of sea buckthorn but also contributes to the discovery of effective natural inhibitors of tyrosinase.
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Registered trials
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