HD5 and HBD1 variants' solvation potential energy correlates with their antibacterial activity against Escherichia coli.
Biopolymers
; 106(1): 43-50, 2016 Jan.
Article
in En
| MEDLINE
| ID: mdl-26567133
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 ß-defensins.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Alpha-Defensins
/
Escherichia coli
/
Anti-Bacterial Agents
Language:
En
Journal:
Biopolymers
Year:
2016
Document type:
Article
Affiliation country:
Brazil