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Discovery of bis -thiourea derivatives as potent tyrosinase inhibitors: combined experimental and computational study
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Discovery of bis -thiourea derivatives as potent tyrosinase inhibitors: combined experimental and computational study
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Journal Article
Discovery of bis -thiourea derivatives as potent tyrosinase inhibitors: combined experimental and computational study
2025
Overview
Tyrosinase, a key enzyme in melanin synthesis, serves as a primary target for developing depigmenting agents. The search for novel tyrosinase inhibitors is needed due to the adverse effects of current inhibitors. This study evaluated 16
-thiourea derivatives using
and
methods, identifying compound
, with chlorine substituents, as the most potent inhibitor. Compound
outperformed kojic acid in inhibiting mushroom tyrosinase activity and interacted with catalytic copper ions and active site residues, as revealed by molecular docking and copper-chelating assay. Molecular dynamics simulation and MM/PBSA-based free energy calculations confirmed the greater stability and binding affinity of the compound
-tyrosinase complex in an aqueous environment compared to kojic acid-tyrosinase complex. Melanin assay revealed that compound
significantly suppressed melanin production in B16F10 melanoma cells, showing stronger anti-melanogenic activity than kojic acid. Drug-likeness predictions confirmed its compliance with Lipinski's rule of five, supporting
-thiourea derivatives as promising tyrosinase inhibitors.
Publisher
Taylor & Francis Ltd,Taylor & Francis Group
Subject
/ Animals
/ Copper
/ Dose-Response Relationship, Drug
/ Enzyme Inhibitors - chemical synthesis
/ Enzyme Inhibitors - chemistry
/ Enzyme Inhibitors - pharmacology
/ Melanin
/ Melanins - antagonists & inhibitors
/ Melanoma
/ Mice
/ Molecular Docking Simulation
/ Molecular Dynamics Simulation
/ molecular dynamics simulations
/ Monophenol Monooxygenase - antagonists & inhibitors
/ Monophenol Monooxygenase - metabolism
/ Structure-Activity Relationship
/ Thiourea
/ Thiourea - analogs & derivatives
