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

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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Bibliographic Details
Main Authors: Lucas Sousa Martins, Reinaldo W. A. Gonçalves, Joana J. S. Moraes, Cláudio Nahum Alves, José Rogério A. Silva
Format: Article
Language:English
Published: MDPI AG 2022-11-01
Series:Molecules
Subjects:
MD simulations
binding free energy
LIE
kojic acid analog
triazoles
tyrosinase
Online Access:https://www.mdpi.com/1420-3049/27/23/8141

Internet

https://www.mdpi.com/1420-3049/27/23/8141

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