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Molecular Simulation Study on the Interaction between Tyrosinase and Flavonoids from Sea Buckthorn
Xiaofang Li1, Jun Guo2, Jiaqi Lian3
1Biomedical Nanocenter, School of Life Science, Inner Mongolia Agricultural University, 29 East Erdos Street, Hohhot 010011, China.
ACS Omega
|September 2, 2021
Summary
Sea buckthorn compounds like quercetin can inhibit tyrosinase by blocking its active site. This molecular study reveals quercetin as the most stable tyrosinase inhibitor, enhancing sea buckthorn bioavailability.
Area of Science:
- Biochemistry
- Pharmacology
- Natural Products Chemistry
Background:
- Sea buckthorn contains bioactive flavonoids: isorhamnetin, kaempferol, myricetin, and quercetin.
- These compounds exhibit diverse biological activities.
- Understanding their interaction with tyrosinase is key to improving sea buckthorn's bioavailability.
Purpose of the Study:
- To investigate the atomic-level interactions between four sea buckthorn flavonoids and tyrosinase.
- To determine the inhibitory potential of these flavonoids against tyrosinase.
- To identify the most effective natural tyrosinase inhibitor from sea buckthorn.
Main Methods:
- Molecular docking simulations were used to assess ligand binding to the tyrosinase active site.
- Molecular dynamics simulations were performed to analyze the stability of tyrosinase-ligand complexes.
- Binding energy calculations were conducted to compare ligand efficacy.
Main Results:
- All four flavonoids (isorhamnetin, kaempferol, myricetin, quercetin) successfully docked into the tyrosinase active center.
- Flavonoid binding prevents substrate access, reducing tyrosinase catalytic activity.
- Quercetin demonstrated the lowest binding energy, indicating the most stable interaction with tyrosinase.
Conclusions:
- Sea buckthorn flavonoids, particularly quercetin, are effective natural inhibitors of tyrosinase.
- This study provides insights for enhancing sea buckthorn bioavailability.
- Findings contribute to the development of novel tyrosinase inhibitors for therapeutic applications.
