HD5 and HBD1 variants’ solvation potential energy correlates with their antibacterial activity against Escherichia coli
| Autor: | Diego O. Nolasco, Gabriel Fernandes, Állan S. Pires, Octavio L. Franco, Sérgio Amorim de Alencar, William F. Porto |
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| Rok vydání: | 2016 |
| Předmět: |
0301 basic medicine
Chemistry Point mutation Organic Chemistry Biophysics Solvation Nanotechnology General Medicine medicine.disease_cause Biochemistry Potential energy Accessible surface area Biomaterials 03 medical and health sciences Molecular dynamics 030104 developmental biology medicine Radius of gyration Antibacterial activity Escherichia coli |
| Zdroj: | Biopolymers. 106:43-50 |
| ISSN: | 0006-3525 |
| Popis: | The structure-activity relationship of defensins is not clear. It is known that point mutations in HD5 and HBD1 could modify their activities; however, these mutations do not seem to alter their three-dimensional structures. Here, applying molecular dynamics simulations, this relationship was studied in depth. There are modifications in flexibility, solvent accessible surface area and radius of gyration, but these properties are not reflected in the activity. Only alterations in the solvation potential energy were correlated to antibacterial activity against Escherichia coli. Data here reported could lead to a better understanding of structural and functional aspects of α- and β-defensins. |
| Databáze: | OpenAIRE |
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