Structural Characterization of Heat Shock Protein 90β and Molecular Interactions with Geldanamycin and Ritonavir: A Computational Study
Abstract
:1. Introduction
2. Results
2.1. Comparative Modeling
2.2. Molecular Dynamics of the Hsp90β Model
2.3. Molecular Docking and Ligand Interactions
2.4. Molecular Dynamics of Geldanamycin and Ritonavir
2.5. Free Energy
3. Discussion
4. Methodology
4.1. Molecular Modeling and Quality Assessment
4.2. Ligand Parameterization and Molecular Docking
4.3. Interaction Modeling
4.4. Molecular Dynamics
4.5. Free Energy Calculation Using MMPBSA
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Ligands | ΔH, Average | −TΔS, Average | ΔG | Experimental |
---|---|---|---|---|
ATP | −30.43 ± 2.30 | 16.69 ± 0.12 | −13.73 ± 3.92 | −9.07 |
GDM | −20.98 ± 2.90 | 10.62 ± 3.39 | −10.35 ± 7.15 | −8.39 |
RIT | −16.81 ± 2.62 | 10.16 ± 1.83 | −6.66 ± 8.47 | −7.24 |
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Lima, C.R.; Antunes, D.; Caffarena, E.; Carels, N. Structural Characterization of Heat Shock Protein 90β and Molecular Interactions with Geldanamycin and Ritonavir: A Computational Study. Int. J. Mol. Sci. 2024, 25, 8782. https://doi.org/10.3390/ijms25168782
Lima CR, Antunes D, Caffarena E, Carels N. Structural Characterization of Heat Shock Protein 90β and Molecular Interactions with Geldanamycin and Ritonavir: A Computational Study. International Journal of Molecular Sciences. 2024; 25(16):8782. https://doi.org/10.3390/ijms25168782
Chicago/Turabian StyleLima, Carlyle Ribeiro, Deborah Antunes, Ernesto Caffarena, and Nicolas Carels. 2024. "Structural Characterization of Heat Shock Protein 90β and Molecular Interactions with Geldanamycin and Ritonavir: A Computational Study" International Journal of Molecular Sciences 25, no. 16: 8782. https://doi.org/10.3390/ijms25168782