Mechanism of the Oxidative Ring-Closure Reaction during Gliotoxin Biosynthesis by Cytochrome P450 GliF
Abstract
:1. Introduction
2. Results
2.1. Model Set-Up and MD Simulations
2.2. CpdI Structure and Electronic Configuration
2.3. Oxidative Ring-Closure Mechanism of 1 by CpdI
2.4. Oxidative Ring-Closure Mechanism 1− by CpdI
3. Discussion
4. Materials and Methods
4.1. Structure Preparation
4.2. Substrate Docking
4.3. Molecular Dynamics Simulations
4.4. QM Cluster Model Set-Up
4.5. DFT Calculations
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Qureshi, M.; Mokkawes, T.; Cao, Y.; de Visser, S.P. Mechanism of the Oxidative Ring-Closure Reaction during Gliotoxin Biosynthesis by Cytochrome P450 GliF. Int. J. Mol. Sci. 2024, 25, 8567. https://doi.org/10.3390/ijms25168567
Qureshi M, Mokkawes T, Cao Y, de Visser SP. Mechanism of the Oxidative Ring-Closure Reaction during Gliotoxin Biosynthesis by Cytochrome P450 GliF. International Journal of Molecular Sciences. 2024; 25(16):8567. https://doi.org/10.3390/ijms25168567
Chicago/Turabian StyleQureshi, Muizz, Thirakorn Mokkawes, Yuanxin Cao, and Sam P. de Visser. 2024. "Mechanism of the Oxidative Ring-Closure Reaction during Gliotoxin Biosynthesis by Cytochrome P450 GliF" International Journal of Molecular Sciences 25, no. 16: 8567. https://doi.org/10.3390/ijms25168567