Evaluation of the Binding Mechanism of Human Defensin 5 in a Bacterial Membrane: A Simulation Study
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
3.1. HD5–Membrane Complex Setup
3.2. Molecular Dynamics Simulations
3.3. MM/PBSA Calculations
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Position | Membrane | Water | ||||
---|---|---|---|---|---|---|
Protein | Chain a | Chain b | Protein | Chain a | Chain b | |
1 | 10.82 ± 3.54 | 1.97 ± 1.34 | 8.85 ± 3.28 | 134.16 ± 7.39 | 70.30 ± 5.45 | 63.86 ± 5.61 |
2 | 9.71 ± 2.41 | 6.18 ± 1.93 | 3.54 ± 1.80 | 137.60 ± 8.29 | 62.98 ± 5.65 | 74.62 ± 5.85 |
3 | 14.08 ± 4.90 | 5.29 ± 1.86 | 8.56 ± 4.69 | 130.99 ± 10.48 | 63.71 ± 5.92 | 67.28 ± 9.16 |
4 | 23.99± 3.44 | 9.05 ± 1.94 | 14.95 ± 2.97 | 103.01 ± 8.13 | 47.32 ± 4.69 | 55.70 ± 6.36 |
5 | 23.33 ± 3.84 | 9.30 ± 2.46 | 14.03 ± 2.96 | 99.48 ± 8.26 | 44.70 ± 5.40 | 54.78 ± 6.04 |
Binding Energy of HD5-Membrane (×103 kJ/mol) | Position | ||||
---|---|---|---|---|---|
1 | 2 | 3 | 4 | 5 | |
∆EvdW | −0.06 ± 0.01 | −0.21 ± 0.02 | −0.15 ± 0.02 | −1.03 ± 0.06 | −0.42 ± 0.04 |
∆EElec | −45.74 ± 1.15 | −51.50 ± 1.12 | −49.30 ± 0.95 | −52.72 ± 0.47 | −41.80 ± 0.60 |
∆Epolar solv | 1.02 ± 0.39 | 2.00 ± 0.39 | 0.28 ± 0.42 | 2.65 ± 0.37 | 2.40 ± 0.69 |
∆Enon-polar solv | 0.25 ± 0.03 | 0.23 ± 0.02 | 0.24 ± 0.01 | 0.14 ± 0.03 | 0.19 ± 0.02 |
∆Gtotal | −44.54 ± 1.11 | −49.49 ± 0.82 | −48.93 ± 0.76 | −50.97 ± 0.57 | −39.63 ± 1.03 |
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Awang, T.; Chairatana, P.; Vijayan, R.; Pongprayoon, P. Evaluation of the Binding Mechanism of Human Defensin 5 in a Bacterial Membrane: A Simulation Study. Int. J. Mol. Sci. 2021, 22, 12401. https://doi.org/10.3390/ijms222212401
Awang T, Chairatana P, Vijayan R, Pongprayoon P. Evaluation of the Binding Mechanism of Human Defensin 5 in a Bacterial Membrane: A Simulation Study. International Journal of Molecular Sciences. 2021; 22(22):12401. https://doi.org/10.3390/ijms222212401
Chicago/Turabian StyleAwang, Tadsanee, Phoom Chairatana, Ranjit Vijayan, and Prapasiri Pongprayoon. 2021. "Evaluation of the Binding Mechanism of Human Defensin 5 in a Bacterial Membrane: A Simulation Study" International Journal of Molecular Sciences 22, no. 22: 12401. https://doi.org/10.3390/ijms222212401