Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations

Molecular docking, molecular dynamics (MD) simulations and the linear interaction energy (LIE) method were used here to predict binding modes and free energy for a set of 1,2,3-triazole-based KA analogs as potent inhibitors of Tyrosinase (TYR), a key metalloenzyme of the melanogenesis process. Initi...

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Detalles Bibliográficos
Autores principales: Martins, Lucas Sousa, Gonçalves, Reinaldo W. A., Moraes, Joana J. S., Alves, Cláudio Nahum, Silva, José Rogério A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9735930/
https://www.ncbi.nlm.nih.gov/pubmed/36500237
http://dx.doi.org/10.3390/molecules27238141

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9735930/
https://www.ncbi.nlm.nih.gov/pubmed/36500237
http://dx.doi.org/10.3390/molecules27238141

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