27 May 2017 : Laboratory Research
Escherichia coli PagP Enzyme-Based De Novo Design and In Vitro Activity of Antibacterial Peptide LL-37
Hao Yang12ABCDF, Jingyu Fu12BCD, Youyun Zhao3BDF, Huiping Shi4CDE, Hua Hu1EF, Hongliang Wang12EF*DOI: 10.12659/MSM.902095
Med Sci Monit 2017; 23:2558-2564
Abstract
BACKGROUND: The aim of this study was to investigate the antimicrobial property of peptide LL-37 sequences.
MATERIAL AND METHODS: Humanized antibacterial peptide LL-37 and the mutant were prepared by chemical synthesis. The physicochemical properties of antibacterial peptide LL-37 were analyzed by SWISS-MODEL online prediction tool. Molecular docking between antibacterial peptide LL-37 fragments and palmitoyl transferase PagP was made with Lamarckian genetic algorithm by AutoDock1.5.6.
RESULTS: The systems contacted each other at 8.75 picosec. After 20 picsec, the system had no trend of dissociation, and the bond energy of weak bond -C-O-H…NH2-CH2- was calculated. The hydrophobic groups were important factors that led to contact and merged the two parts. The contacted weak bond -C-O-H…NH2-CH2- was the bridge for contacting LL-37 with palmitoyl transferase PagP. The binding sites of antibacterial peptide LL-37 and palmitoyl transferase PagP mainly included LYS8, GLU11, LEU28, LYS12, PHE27, ILE13, and PHE6 of antibacterial peptide LL-37 and ARG94, TRP89, ASN65, SER3, GLU90, GLU90, ASN100, HIS102, and THR92 of palmitoyl transferase PagP.
CONCLUSIONS: Antibacterial peptide LL-37 had stronger antibacterial effect via inhibition of activity of PagP.
Keywords: Acyl-Carrier Protein S-Acetyltransferase, Ambulatory Care Facilities, Anti-Bacterial Agents, Computer-Aided Design
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