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Updated: Mar 30, 2026
Detection of the pH-dependent Activity of Escherichia coli Chaperone HdeB In Vitro and In Vivo
Published on: October 23, 2016
HD5 and HBD1 variants' solvation potential energy correlates with their antibacterial activity against Escherichia
William F Porto1,2, Diego O Nolasco1,3, Állan S Pires1,2
1Programa De Pós-Graduação Em Ciências Genômicas E Biotecnologia, Universidade Católica De Brasília, Brasília-, DF, Brazil.
Abstract:
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.
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