Porto William F, Nolasco Diego O, Pires Állan S, Fernandes Gabriel R, Franco Octávio L, Alencar Sérgio A
Programa De Pós-Graduação Em Ciências Genômicas E Biotecnologia, Universidade Católica De Brasília, Brasília-, DF, Brazil.
Centro De Análises Proteômicas E Bioquímicas, Pós-Graduação Em Ciências Genômicas E Biotecnologia, Universidade Católica De Brasília, Brasília-, DF, Brazil.
Biopolymers. 2016 Jan;106(1):43-50. doi: 10.1002/bip.22763.
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.
防御素的构效关系尚不清楚。已知HD5和HBD1中的点突变可改变其活性；然而，这些突变似乎并未改变它们的三维结构。在此，通过应用分子动力学模拟对这种关系进行了深入研究。在灵活性、溶剂可及表面积和回转半径方面存在改变，但这些性质并未在活性中体现出来。只有溶剂化势能的改变与对大肠杆菌的抗菌活性相关。本文报道的数据可能有助于更好地理解α-防御素和β-防御素的结构和功能方面。
