Article ; Online: Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations.
Molecules (Basel, Switzerland)
2022 Volume 27, Issue 23
Abstract: 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 ... ...
| Abstract | 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. Initially, molecular docking calculations satisfactorily predicted the binding mode of evaluated KA analogs, where the KA part overlays the crystal conformation of the KA inhibitor into the catalytic site of TYR. The MD simulations were followed by the LIE method, which reproduced the experimental binding free energies for KA analogs with an |
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| Language | English |
| Publishing date | 2022-11-23 |
| Publishing country | Switzerland |
| Document type | Journal Article |
| ZDB-ID | 1413402-0 |
| ISSN | 1420-3049 ; 1431-5165 ; 1420-3049 |
| ISSN (online) | 1420-3049 |
| ISSN | 1431-5165 ; 1420-3049 |
| DOI | 10.3390/molecules27238141 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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