Computational Design of Macrocyclic Binders of S100B(ββ): Novel Peptide Theranostics
Abstract
:1. Introduction
2. Comparative Analysis of S100B(ββ)-Peptide Complexes
3. Methods
Molecular Dynamics (MD) Simulations
4. Results and Discussion
4.1. Conformational Dynamics of S100B(ββ)-Peptide Complexes
4.2. Energetics of S100B(ββ)–Peptide Complexes
4.3. In Silico Optimization of S100B(ββ) Binding Peptides/Design of Consensus Peptide
4.4. Design of Stapled Peptide Binders of S100B(ββ)
4.5. Optimization of Stapled Peptides through In Silico Mutagenesis
4.6. Design of Stapled Peptide-Based Imaging Probes for Detection of Biomarker S100B(ββ)
5. Discussion
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Kannan, S.; Aronica, P.G.A.; Nguyen, T.B.; Li, J.; Verma, C.S. Computational Design of Macrocyclic Binders of S100B(ββ): Novel Peptide Theranostics. Molecules 2021, 26, 721. https://doi.org/10.3390/molecules26030721
Kannan S, Aronica PGA, Nguyen TB, Li J, Verma CS. Computational Design of Macrocyclic Binders of S100B(ββ): Novel Peptide Theranostics. Molecules. 2021; 26(3):721. https://doi.org/10.3390/molecules26030721
Chicago/Turabian StyleKannan, Srinivasaraghavan, Pietro G. A. Aronica, Thanh Binh Nguyen, Jianguo Li, and Chandra S. Verma. 2021. "Computational Design of Macrocyclic Binders of S100B(ββ): Novel Peptide Theranostics" Molecules 26, no. 3: 721. https://doi.org/10.3390/molecules26030721