Effects of Substitution Ratios of Zinc-Substituted Hydroxyapatite on Adsorption and Desorption Behaviors of Bone Morphogenetic Protein-2
Abstract
:1. Introduction
2. Results
2.1. Interaction Energy
2.2. Structure States of BMP-2
2.3. Rg and RMSD
2.4. RMSF and Rf
2.5. Secondary Structures
2.6. Osteogenic Activity
3. Discussion
4. Materials and Methods
4.1. Protein Model
4.2. Surface Models
4.3. System Setup
4.4. Computer Simulations
4.5. Data Collection
4.6. Experimental Studies
4.6.1. ALP Study
4.6.2. RT-PCR Assay
4.7. Statistical Analysis
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
BMPs | bone morphogenetic proteins |
BMP-2 | bone morphogenetic protein-2 |
Zn-HAP | zinc-substituted hydroxyapatite |
MD | molecular dynamics |
SMD | steered molecular dynamics |
SPC | single point charge |
PCV | constant velocity pulling |
P’CV | constant velocity pushing |
LJ-SR | short-range Lennard-Jones energies |
Coul-SR | Coulombic potentials within R-coulomb |
Rg | radius of gyration |
RMSD | root mean square deviation |
RMSF | root mean square fluctuation |
Rf | RMSF of cysteine-knots |
COM | center of mass |
NOC | number of contacts |
ALP | alkaline phosphatase |
RT-PCR | reverse transcription-polymerase chain reaction |
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Surfaces | Interaction Energy | COM Distance | SMD Time | NOC |
---|---|---|---|---|
HAP | −257 ± 60 | 2.86 ± 0.04 | 190 ± 10 | 48.2 ± 10.1 |
Zn1-HAP | −236 ± 23 | 2.75 ± 0.04 | 215 ± 10 | 68.4 ± 8.2 |
Zn2.5-HAP | −383 ± 76 | 2.68 ± 0.04 | 225 ± 10 | 83.2 ± 9.9 |
Zn5-HAP | −291 ± 36 | 2.86 ± 0.04 | 190 ± 10 | 38.2 ± 4.7 |
Zn10-HAP | −397 ± 98 | 2.58± 0.04 | 240 ± 10 | 105.6 ± 5.6 |
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Huang, B.; Li, M.; Mo, H.; Chen, C.; Chen, K. Effects of Substitution Ratios of Zinc-Substituted Hydroxyapatite on Adsorption and Desorption Behaviors of Bone Morphogenetic Protein-2. Int. J. Mol. Sci. 2022, 23, 10144. https://doi.org/10.3390/ijms231710144
Huang B, Li M, Mo H, Chen C, Chen K. Effects of Substitution Ratios of Zinc-Substituted Hydroxyapatite on Adsorption and Desorption Behaviors of Bone Morphogenetic Protein-2. International Journal of Molecular Sciences. 2022; 23(17):10144. https://doi.org/10.3390/ijms231710144
Chicago/Turabian StyleHuang, Baolin, Manchun Li, Hailing Mo, Chuang Chen, and Kun Chen. 2022. "Effects of Substitution Ratios of Zinc-Substituted Hydroxyapatite on Adsorption and Desorption Behaviors of Bone Morphogenetic Protein-2" International Journal of Molecular Sciences 23, no. 17: 10144. https://doi.org/10.3390/ijms231710144