ArticleMolecules (Basel, Switzerland)2021
Identification of Tyrosinase Inhibitors and Their Structure-Activity Relationships via Evolutionary Chemical Binding Similarity and Structure-Based Methods.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed, 20 citations in OpenAlex.
- Article
- ADMET, QSAR and Docking studies to predict the activity ofCurrent research in structural biology · 2025Article
- Cannabidiol-Based Thiosemicarbazones: A Preliminary Study Evaluating Their Anti-Tyrosinase Properties.Molecules (Basel, Switzerland) · 2025Article
- Novel Tripeptides as Tyrosinase Inhibitors: In Silico and In Vitro Approaches.International journal of molecular sciences · 2024Article
- Rutin of Moringa oleifera as a potential inhibitor to Agaricus bisporus tyrosinase as revealed from the molecular dynamics of inhibition.Scientific reports · 2024Article
- Molecular Modeling of the Multiple-Substrate Activity of the Human Recombinant Intra-Melanosomal Domain of Tyrosinase and Its OCA1B-Related Mutant Variant P406L.International journal of molecular sciences · 2024Article
- Iterative machine learning-based chemical similarity search to identify novel chemical inhibitors.Journal of cheminformatics · 2023Article
- Inhibitory Effect of Chlorogenic Acid Analogues Comprising Pyridine and Pyrimidine on α-MSH-Stimulated Melanogenesis and Stability of Acyl Analogues in Methanol.Pharmaceuticals (Basel, Switzerland) · 2021Article
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5 authors at 1 institution in 1 country.
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Abstract
Tyrosinase is an enzyme that plays a crucial role in the melanogenesis of humans and the browning of food products. Thus, tyrosinase inhibitors that are useful to the cosmetic and food industries are required. In this study, we have used evolutionary chemical binding similarity (ECBS) to screen a virtual chemical database for human tyrosinase, which resulted in seven potential tyrosinase inhibitors confirmed through the tyrosinase inhibition assay. The tyrosinase inhibition percentage for three of the new actives was over 90% compared to 61.9% of kojic acid. From the structural analysis through pharmacophore modeling and molecular docking with the human tyrosinase model, the pi-pi interaction of tyrosinase inhibitors with conserved His367 and the polar interactions with Asn364, Glu345, and Glu203 were found to be essential for tyrosinase-ligand interactions. The pharmacophore features and the docking models showed high consistency, revealing the possible essential binding interactions of inhibitors to human tyrosinase. We have also presented the activity cliff analysis that successfully revealed the chemical features related to substantial activity changes found in the new tyrosinase inhibitors. The newly identified inhibitors and their structure-activity relationships presented here will help to identify or design new human tyrosinase inhibitors.
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