ArticleMolecules (Basel, Switzerland)2021
Analysis of Kojic Acid Derivatives as Competitive Inhibitors of Tyrosinase: A Molecular Modeling Approach.
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 16 papers.
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Who cites it
16 citing papers in PubMed, 31 citations in OpenAlex.
- Strategy and efficiency-redefined discovery of novel nanomolar tyrosinase inhibitors: AI de novo molecular generation + expert-guided structural optimization.Journal of advanced research · 2026Article
- Integrated Chemical, Computational, and Cellular Profiling of a Dual-Oil Melanoma Formulation: An Exploratory Life-Science Study.Life (Basel, Switzerland) · 2026Article
- Kojic Acid as a Natural Hypopigmenting Agent: Biological Activities, Delivery Challenges, and Nanotechnology-Based Strategies.Pharmaceutics · 2026Review
- Cyclodextrin-Based Delivery Systems in Cosmeceuticals: Current Advances and Future Perspectives.Biomolecules · 2026Review
- From structural complexity to circular applications: a comparative review of the enzymatic degradation of polydopamine, tannins, lignins, and melanins.RSC advances · 2026Review
- Mechanistic profiling and optimized production of Altenusin, a fungal carboxy-biphenyl scaffold for tyrosinase inhibition.RSC advances · 2026Article
- Phytochemical analysis and enzyme inhibition of Origanum dictamnus L essential oil through in vitro and in silico methods.Scientific reports · 2025Article
- Preparation and Evaluation of Nanoemulsion Formulation Containing Kojic Acid and Kojyl 3-aminopropylphosphonic Acid.Current pharmaceutical biotechnology · 2025Article
- Research progress on peptides that inhibit melanin synthesis.Frontiers in pharmacology · 2025Review
- Synthesis of a New Series of Anthraquinone-Linked Cyclopentanone Derivatives: Investigating the Antioxidant, Antibacterial, Cytotoxic and Tyrosinase Inhibitory Activities of the Mushroom Tyrosinase Enzyme Using Molecular Docking.Drug design, development and therapy · 2024Article
- Anti-Melanogenic Effects ofPlants (Basel, Switzerland) · 2023Article
- Molecular Dynamics Simulations: Advances and Applications.Molecules (Basel, Switzerland) · 2022Article
- Synthesis of Novel Tritopic Hydrazone Ligands: Spectroscopy, Biological Activity, DFT, and Molecular Docking Studies.Molecules (Basel, Switzerland) · 2022Article
- Catechin-7-International journal of medical sciences · 2022Article
- Assessment of host-guest molecular encapsulation of eugenol using β-cyclodextrin.Frontiers in chemistry · 2022Article
- 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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7 authors at 3 institutions in 1 country.
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Abstract
Tyrosinases belong to the functional copper-containing proteins family, and their structure contains two copper atoms, in the active site, which are coordinated by three histidine residues. The biosynthesis of melanin in melanocytes has two stages depending on the actions of the natural substrates L-DOPA and L-tyrosine. The dysregulation of tyrosinase is involved in skin cancer initiation. In the present study, using molecular modeling tools, we analyzed the inhibition activity of tyrosinase activity using kojic acid (KA) derivatives designed from aromatic aldehydes and malononitrile. All derivatives showed conformational affinity to the enzyme active site, and a favorable distance to chelate the copper ion, which is essential for enzyme function. Molecular dynamics simulations revealed that the derivatives formed promising complexes, presenting stable conformations with deviations between 0.2 and 0.35 Å. In addition, the investigated KA derivatives showed favorable binding free energies. The most stable KA derivatives showed the following binding free energies: -17.65 kcal mol
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