Molecular Basis of the Anticancer and Antibacterial Properties of CecropinXJ Peptide: An In Silico Study
Abstract
:1. Introduction
2. Results
2.1. Property-Sequence Alignment of CXJ
2.2. CXJ Can Form an Amphipathic Helix but Remains Unstructured in Solution
2.3. CXJ Does Not Interact with Phosphatidylcholine Membranes
2.4. CXJ Specifically Recognises PS and PE Headgroups, Exposed in Apoptotic Cancer Cells
2.4.1. The Effect of CXJ on PS-Containing Membranes
2.4.2. The Effect of CXJ on PE Membranes
2.5. CXJ Interacts with Bacterial Biomimetic Membranes and Each of Their Pure Components
2.5.1. The Effect of CXJ on PG Membranes
2.5.2. The Effect of CXJ on PE/PG Mixtures Frequently Found in Bacterial Membranes
2.5.3. The Effect of CXJ on PE/PG/CL Mixtures and Pure CL Membranes
2.6. CXJ Interacts with Components of the Fungal Membrane
2.7. The Effect of Concentration in the Activity of CXJ
2.8. The Effect of C-Terminal Amidation in the Activity of CXJ
2.9. Final Remarks on the Internalization of CPPs
3. Materials and Methods
3.1. Sequence Alignment by ADAPTABLE Web Server
3.2. Molecular Dynamics Simulations
4. 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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Ramos-Martín, F.; D’Amelio, N. Molecular Basis of the Anticancer and Antibacterial Properties of CecropinXJ Peptide: An In Silico Study. Int. J. Mol. Sci. 2021, 22, 691. https://doi.org/10.3390/ijms22020691
Ramos-Martín F, D’Amelio N. Molecular Basis of the Anticancer and Antibacterial Properties of CecropinXJ Peptide: An In Silico Study. International Journal of Molecular Sciences. 2021; 22(2):691. https://doi.org/10.3390/ijms22020691
Chicago/Turabian StyleRamos-Martín, Francisco, and Nicola D’Amelio. 2021. "Molecular Basis of the Anticancer and Antibacterial Properties of CecropinXJ Peptide: An In Silico Study" International Journal of Molecular Sciences 22, no. 2: 691. https://doi.org/10.3390/ijms22020691